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The four-dimensional magnetic point and space groups

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DOI: 10.1524/zkri.2006.221.1.77

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Z. Kristallogr. 221 (2006) 77–82 / DOI 10.1524/zkri.2006.221.1.77 77
# by Oldenbourg Wissenschaftsverlag, München

The four-dimensional magnetic point and space groups

Bernd Souvignier*

Institute for Mathematics, Astrophysics and Particle Physics, Radboud University Nijmegen, The Netherlands

Received August 17, 2004; accepted February 1, 2005

Magnetic groups / Antisymmetry / fore integral matrices of degree d. For example, rotations
Higher-dimensional crystallography / Quasicrystals of order 5, 8, 10 or 12 may be represented by integral
matrices of degree d ¼ 4. Going one step further, one may
immediately consider lattice points in an abstract d-dimen-
Abstract. This paper describes the classification of mag-
sional space on which some higher-dimensional symmetry
netic point and space groups which are also referred to as
group acts. From this abstract space, a 2- or 3-dimensional
antisymmetry groups or black-and-white groups. These
point pattern can be obtained by a suitable projection
groups play an important role in the description of discrete
method, e.g. by the cut-and-project method commonly
point sets in which the points are not only characterized
used for quasicrystals (cf. [4]).
by their spatial coordinates but also by an additional prop-
A second development arose from the study of crystals
erty taking one of two possible values (e.g. spin up or
in which every crystal site is characterized not only by its
down). Each operation of a magnetic group may or may
spatial coordinates but also by some additional property.
not switch the value of this additional property. In this
The most prominent of such properties are magnetic mo-
paper, the methods for classifying magnetic groups in arbi-
ments, electric dipole moments or simply types of atoms.
trary dimensions are described in an algorithmic fashion.
In the case of a property that takes only two possible va-
Results of the full classification in four-dimensional space
lues, one often identifies these values with the colours
are given and the application of the magnetic groups in
black and white or with the spins up and down. The corre-
this dimension to quasicrystals is indicated.
sponding groups acting on the points are accordingly
called black-and-white groups or magnetic groups. The
1651 3-dimensional magnetic space groups (also known as
Introduction Shubnikov groups) were first classified by A. M. Zamor-
zaev [16] in 1953. It is worthwhile to note that it was
Since the classification of the 3-dimensional crystallogra-
already proposed by H. Heesch [3] in 1930 that 3-dimen-
phic space groups into 230 affine classes at the end of the
sional magnetic groups can be studied as reducible groups
19th century, several developments have inspired the in-
in dimension 4 and that this approach led him to the clas-
vestigation of generalized concepts of crystallographic
sification of the 122 3-dimensional magnetic point groups.
groups involving symmetry groups in dimensions exceed-
The combination of quasiperiodic symmetries and mag-
ing 3.
netic properties now suggests to look at magnetic groups
One important motivation was the discovery of quasi-
in higher-dimensional spaces. In particular, magnetic sub-
crystals which have certain rotational symmetries and
stances with local 5-, 8-, 10- or 12-fold rotational symme-
long-range order but no translational symmetry (see [13]).
try can be described via 4-dimensional magnetic groups,
In particular, one observes rotations of order 5, 8, 10 or
which, following the philosophy of Heesch, can be studied
12 which are in conflict with the crystallographic restric-
as reducible groups in dimension 5. With the classification
tion in dimension 3. One possibility to describe structures
of the ordinary 5-dimensional space groups available (cf.
with these types of symmetries is to regard their points as
[12] and [10]), one approach would be to select the
points of an integral lattice of higher degree, i.e. as inte-
groups in question from this list. This is in principle possi-
gral linear combinations of a set of vectors which are line-
ble, but some subtle questions about equivalence arise,
arly independent over the rational numbers but may be-
since the ordinary classes in dimension 5 may have to be
come dependent over the real numbers. One thus looks at
split into several classes of magnetic groups because the
d-dimensional lattices embedded into the 2- or 3-dimen-
coordinate representing the magnetic property has to be
sional Euclidean space. The groups acting on these lattices
distinguished from the spatial coordinates. A more funda-
are described in a natural way by matrices giving the co-
mental argument against this look-up approach is that it is
ordinates with respect to a lattice basis, which are there-
desirable that information can be produced locally, i.e. that
it is possible to compute only magnetic groups having cer-
tain symmetry properties, without relying on a full classi-
* e-mail: souvi@math.ru.nl fication in a higher dimension.
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78 B. Souvignier

We therefore take the geometric and arithmetic classes presents its conjugates under GLðd; QÞ. We call two mag-
of ordinary crystallographic point groups in dimension d netic point groups ðG1 ; H1 Þ and ðG2 ; H2 Þ geometrically
as starting point and determine the d-dimensional mag- equivalent if there exists a transformation t 2 GLðd; QÞ
netic point and space groups from there. Our approach is such that t 1 G1 t ¼ G2 and t 1 H1 t ¼ H2 . In particular, two
in line with the methods described in [8], however, some magnetic point groups can only be geometrically equiva-
issues are described in a more algorithmic setting, following lent if the groups G1 and G2 are geometrically equivalent
the philosophy of [10]. The methods described in the pre- as ordinary point groups. We can therefore restrict our-
sent paper have a natural generalization to colour groups, selves to the case G1 ¼ G ¼ G2 and check whether there
thus providing an algorithmic approach to the theory of exists t 2 GLðd; QÞ such that t 1 Gt ¼ G and t 1 H1 t ¼ H2 .
colour symmetry as presented in [6]. Since the first condition means that t lies in the rational
normalizer N :¼ NGLðd; QÞ ðGÞ of G in GLðd; QÞ, we con-
clude that two magnetic point groups ðG; H1 Þ and ðG; H2 Þ
Magnetic point groups are geometrically equivalent if and only if H1 and H2 are
conjugate under an element t 2 N.
As already suggested by Heesch [3], a d-dimensional We therefore compute the orbits of the rational normal-
magnetic point group can be realized as a ðd þ 1Þ-dimen- izer N of G on the subgroups H of index 2 in G and
sional rational matrix group which acts on the direct pro- choose a representative H from each orbit. Each such orbit
duct of the d-dimensional space Rd with the 1-dimen- representative gives a representative of a geometric class
sional spin space (consisting of only
2 possible
 values). of magnetic point groups.
g 0 In an analogous way the arithmetic classes of magnetic
The matrices are of the form g ¼ where g runs
0 e point groups are obtained. Here, a group G represents its
over all elements of a finite subgroup G
GLðd; QÞ and conjugates under GLðd; ZÞ and the stabilizer is its normal-
e ¼ 1 indicates that the element g fixes the spin configura- izer in GLðd; ZÞ. Hence, we take the orbit representatives
tion while e ¼ 1 means that the spins are switched by g. of subgroups H of index 2 under the action of the integral
There are now three possibilities (the first of which can be normalizer NGLðd; ZÞ ðGÞ of G.
regarded as trivial): A remark about the different normalizers seems appro-
ii(i) All e are 1. In this case all spins are preserved and priate. An algorithm to compute the integral normalizer
the group is isomorphic with G. These groups are NGLðd; ZÞ ðGÞ of a group G is described in [11]. From this,
called junior or white groups. the rational normalizer NGLðd; QÞ ðGÞ is obtained by adding
i(ii) The identity element 1G of G occurs both with elements in the centralizer of the group (which are not
e ¼ 1 and e ¼ 1, which means that all elements interesting in our case because they act trivially on the
of G occur both with and without spin inversion. subgroups) and elements obtained from the G-invariant
Such a group is isomorphic with the direct pro- sublattices of Zd which have G-actions lying in the same
duct G  C2 and is called a senior or grey group. arithmetic class as G (see [15] for a more detailed discus-
(iii) Precisely half of the elements of G occur only sion).
with e ¼ 1, the other half only with e ¼ 1. In Since the determination of the space groups requires
this case, the map associating to each g 2 G the normalizers of the point groups, we have to compute
its attached value e is a group homomorphism the normalizers of the magnetic point groups as well. For
G ! C2 . In particular, the set of elements with a magnetic point group ðG; HÞ, its normalizer is the stabi-
e ¼ 1 is a normal subgroup H of index 2 in G, lizer S :¼ StabN ðHÞ of H in the normalizer N of G. In the
namely the kernel of this homomorphism and the process of computing the orbit representatives for the sub-
magnetic group is a (nontrivial) subdirect product groups of index 2 in G we get this stabilizer almost for
of G and C2 (recall that a subdirect product of two free by the following method: Let N be generated by the
groups G1 and G2 is a subgroup S of the direct elements n1 ; n2 ; . . . ; ns . We get the orbit of H under N be
product G1  G2 such that the projections of S on repeatedly applying the generators nj of N to the conju-
the two components are surjective). gate subgroups Hi of H found so far until no new conju-
Note that many authors actually refer only to the sub- gates occur. Each time we find a new conjugate Hi we
direct products of case (iii) as magnetic, black-and-white record an element ti 2 N which conjugates H to Hi . Ulti-
or antisymmetry groups. To make a distinction we will mately, we obtain a set ft1 ; t2 ; . . . ; tr g of coset representa-
term the groups of case (iii) proper magnetic groups in tives for the cosets of S in N which correspond to the
the sequel of this paper. A proper magnetic group is thus conjugates H1 ; . . . ; Hr of H under N. If we denote by n
uniquely characterized by a pair ðG; HÞ where H is the the element ti such that n1 Hn ¼ ti1 Hti , then the set
subgroup of index 2 in G preserving the spin configura- fti nj ðti nj Þ1 j 1
i
r, 1
j
sg is a set of generators
tion. for S, called Schreier generators.
In order to classify the d-dimensional magnetic point
groups one has to find the subgroups of index 2 for repre-
sentatives of the point groups in dimension d. However, Magnetic space groups
depending on the classification level, different notions of
equivalence may be applied. The most natural classifica- Having analyzed the situation for magnetic point groups,
tions are those into geometric and arithmetic classes. For we can analogously apply the case distinction of white,
the classification into geometric classes, the group G re- grey and proper magnetic groups to space groups. We thus
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The four-dimensional magnetic point and space groups 79

obtain the following three cases for a magnetic space the latter case we have therefore constructed a proper mag-
group G: netic space group with class-equal subgroup fixing the
(i) G is a white group, i.e. no element of the group spin configuration.
changes the spin arrangement. In this case G is an Note that the special case of G being a Bravais group
ordinary space group and the white groups are gives as a byproduct the black-and-white Bravais lattices,
clearly in 1-1 correspondence with the space whose enumeration was already described in [9].
groups.
(ii) G is a grey group, i.e. the identity element of an Lattice-equal subgroups
ordinary space group G occurs with and without
spin inversion in G. This means that G ffi G  C2 To obtain proper magnetic space groups with lattice-equal
and also the grey groups are in 1-1 correspondence subgroups fixing the spin configuration we start with a
with the ordinary space groups. proper magnetic point group ðG; HÞ. As in the case of
(iii) The elements in G preserving the spin arrange- class-equal subgroups, the vector systems for this group
ment form a subgroup of index 2, but the pure are computed using the modified Zassenhaus algorithm,
spin inversion is not contained in G. Ignoring the setting again the spin component to 0. To get representa-
action of G on the spins turns G into an ordinary tives for the equivalence classes of magnetic space groups,
space group G and the elements of G which fix we have to compute the orbits of the normalizer of the
the spin arrangement form a subgroup H of index 2 point group on the vector systems. This time, the normal-
in G. izer is the normalizer of the magnetic point group ðG; HÞ
The interesting case (iii) of proper magnetic space which we obtain as the stabilizer of H in the integral nor-
groups can be split into two subcases: malizer of G (as described earlier). In general, this normal-
(a) The translation subgroup of H is a subgroup of izer is smaller than the ordinary normalizer of G, hence
index 2 in the translation subgroup of G and conse- the orbits on the vector systems may split into smaller
quently every element of the point group of G oc- orbits under the normalizer of the magnetic point group.
curs in the point group of H. In this case, H is This splitting of orbits reflects the fact that the subgroup
called a class-equal (klassengleich) subgroup of G. H may be oriented in different ways relative to the transla-
(b) The translation subgroup of H is equal to the trans- tion subgroup of the space group.
lation subgroup of G and thus the point group of H
is a subgroup of index 2 of the point group of G.
In this case, H is called a lattice-equal (zellen- Enantiomorphism
gleich) or translation-equal subgroup of G.
Starting from arithmetic classes of point groups, the Two point or space groups are called an enantiomorphic
magnetic space groups with class-equal and lattice-equal pair if they are equivalent under a general linear or affine
subgroups fixing the spin arrangement are determined by transformation but not under an orientation-preserving
slightly differing approaches. transformation. Note that by this definition enantiomorph-
ism is an abstract concept applicable in arbitrary dimen-
sions. However, its interpretation as handedness does not
Class-equal subgroups always carry through the projection process into 2- or 3-di-
mensional physical space. In fact, enantiomorphism in the
We start with a
grey point  group G  C2 by adding higher-dimensional space is a stronger property, since op-
1G 0
the matrix i :¼ for the spin inversion as a erations are regarded as orientation-preserving which may
0 1 

g 0 not preserve orientations in the projection (for example the
generator to the group j g 2 G , where
0 1 product of two reflections one of which has a normal vec-
G
GLðd; ZÞ is a representative of an arithmetic class in tor orthogonal to the physical space).
dimension d. To obtain the magnetic space groups with For ordinary point groups, determining enantiomorph-
this group as point group, we compute the vector systems ism comes down to deciding whether the normalizer of a
for this group via a slight modification of the Zassenhaus group contains elements of negative determinant (see
algorithm (cf. [18]) setting the translation component for [15]). The same is true for magnetic point groups, pro-
the additional spin coordinate to 0. As usual, the represen- vided the correct normalizer is considered. For a proper
tatives for the equivalence classes of space groups are magnetic point group given by a pair ðG; HÞ, we have
found as orbit representatives for the action of the normal- already seen that the normalizer is the stabilizer of H in
izer of G on the vector systems. Note that in this case the normalizer of G.
only the ordinary normalizer NGLðd; ZÞ ðGÞ is required, since For magnetic space groups, the situation is analogous
we are dealing with a grey group. to that of ordinary space groups. If the point group is en-
We now have two possibilities: Either the vector sys- antiomorphic because its normalizer contains only orienta-
tem element for the spin inversion i is trivial, which tion-preserving transformations, all space groups with this
means that the space group contains spin inversion and is point group are enantiomorphic. Note that for a proper
therefore a grey group. Or the vector system element for magnetic point group ðG; HÞ we again have to use the
the spin inversion is non-trivial, which means that the correct normalizer, i.e. the stabilizer of H in the normal-
translation subgroup of the group preserving the spin con- izer of G. If the magnetic point group is itself not enantio-
figuration is of index 2 in the full translation subgroup. In morphic, enantiomorphism may still occur for some of the
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80 B. Souvignier

space groups, namely in the case that the linear part of the tagonal, pentagonal, decagonal or dodecagonal symme-
stabilizer of a space group contains only elements of posi- tries.
tive determinant. There are different methods how a discrete point set
representing a 2-dimensional quasicrystal can be obtained,
amongst which the cut-and-project method described in
Results [4]. The idea of this method is as follows: A 2-dimen-
sional subspace V of R4 is chosen as physical space. In
The techniques described above have been used to recon- the orthogonal space V ? a bounded region B is selected,
struct the known classification results for magnetic groups which is called the acceptance region. Now only those
in dimensions 1, 2 and 3 and to obtain the corresponding points of R4 whose orthogonal projection into V ? lie in B
results in dimension 4. are projected into V. For the illustrations displayed below
Table 1 gives the numbers of proper magnetic point we chose B to be the projection of the Voronoi-cell
and space groups as well as the total numbers of magnetic around the origin with respect to the underlying 4-dimen-
groups, including the white and grey groups. Note that the sional lattice. In these examples the Voronoi-cell is a regu-
full number of magnetic groups on a classification level is lar 24-cell and its projection a regular octagon.
obtained as the number of proper magnetic groups plus It is clear that in order to obtain 2-dimensional quasi-
two times the number of ordinary groups on this level crystals with symmetries of order 8, 5, 10 or 12 by the cut-
(corresponding to the white and grey groups). For the and-project method we have to look at the crystal families
proper magnetic space groups, the numbers of groups with of rationally irreducible point groups in dimension 4.
class-equal and lattice-equal subgroup fixing the spin ar- On the one hand there are the octagonal, decagonal
rangement, respectively, are also distinguished. The num- and dodecagonal crystal families containing dihedral
bers given refer to equivalence classes under general linear groups with rotations of order 8, 10 and 12, respectively.
and affine transformations, the numbers of enantiomorphic These groups are rationally irreducible but have invariant
pairs are given in brackets. subspaces of dimension 2 over the real numbers which are
In order to relate the results given to other results in the obvious choices for the physical space in the cut-and-
the literature it is worthwhile to note that in the notation project method. The groups can be analyzed in a straight-
of Bohm symbols Gnst... (cf. [14], [17], [5]) the geometric forward manner as suggested in [6], and for example the
classes of white point groups correspond to the groups octagonal crystal family has already been discussed in the
Gd; 0 , the geometric classes of all magnetic point groups to more general setting of spin groups in [7] and [2].
Gd þ 1; d; 0 , the classes of white space groups to Gd and the On the other hand the diisohexagonal (XXI), icosahe-
classes of all magnetic space groups to the groups Gd þ 1; d . dral (XXII) and hypercubic (XXIII) crystal families (in the
Note that for dimension 3 there is a slight discrepancy terminology of [1]) of absolutely irreducible point groups
in the literature concerning the number of magnetic space also contain symmetries of orders 8, 10 or 12 (note that
group types when disregarding enantiomorphism. While the hypercubic family admits symmetries of order 8 as
[17] states that there are 1160 proper magnetic and 1598 well as of order 12). Table 2 displays the numbers of mag-
magnetic space groups, [5] gives the correct number of netic groups for these crystal families, showing that they
1594 magnetic groups. provide us with a wealth of examples of interesting pat-
terns.
Although the groups in these families do not have
Application to quasicrystals proper invariant subspaces themselves, they contain sub-
groups acting on 2-dimensional subspaces. If such a sub-
The 4-dimensional point and space groups are of particu- space is chosen as physical space, the pattern obtained by
lar interest in connection with quasicrystals displaying oc- the cut-and-project method will display the symmetries of

Table 1. Classification results for magnetic point and space groups. Table 2. Classification results for absolutely irreducible crystal fa-
milies in dimension 4.
Number of classes in dimension
1 2 3 4 XXI XXII XXIII

Geometric classes 5 31 122 1025 (þ177) Geometric classes 104 (þ49) 23 141 (þ77)
white/grey 2 10 32 227 (þ44) white/grey 22 (þ10) 7 37 (þ20)
proper magnetic 1 11 58 571 (þ89) proper magnetic 60 (þ29) 9 67 (þ37)

Arithmetic classes 5 43 294 3653 (þ311) Arithmetic classes 220 (þ78) 54 300 (þ122)
white/grey 2 13 73 710 (þ70) white/grey 45 (þ15) 16 73 (þ30)
proper magnetic 1 17 148 2233 (þ171) proper magnetic 130 (þ48) 22 154 (þ62)

Space-group types 7 80 1594 (þ57) 61553 (þ674) Space-group types 250 (þ86) 64 1266 (þ386)
white/grey 2 17 219 (þ11) 4783 (þ111) white/grey 53 (þ17) 20 205 (þ63)
proper magnetic 3 46 1156 (þ35) 51987 (þ452) proper magnetic 144 (þ52) 24 856 (þ260)
class-equal 2 20 500 (þ17) 21872 (þ70) class-equal 0 0 195 (þ47)
lattice-equal 1 26 656 (þ18) 30115 (þ382) lattice-equal 144 (þ52) 24 661 (þ213)
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The four-dimensional magnetic point and space groups 81

the subgroup while the other symmetries of the full group

remain hidden. Of course, the subgroups we are interested
in are cyclic groups of orders 8, 5, 10 or 12 and the corre-
sponding dihedral groups of orders 16, 10, 20 or 24. For
these groups, the physical space can be determined as fol-
lows:
Let g 2 GLð4; ZÞ be an element of order m for
2pi
m 2 f8; 5; 10; 12g and let zm ¼ e m , then the matrix
1
g þ g has a 2-dimensional eigenspace for the eigenvalue
zm þ z1m and g acts as a rotation of order m on this eigen-
space. For the above values of m, these eigenvalues

 are
1 p pffiffiffi

 z8 þ z8 ¼ 2 cos 4 ¼ 2,
easily computed, namely:
2p 1 pffiffiffi
z5 þ z15 ¼ 2 cos ¼ ð1 þ 5Þ, z10 þ z1 10

 5 2

p 1 p ffiffi
ffi p
¼ 2 cos ¼ ð1 þ 5Þ and z12 þ z1 12 ¼ 2 cos
pffiffiffi 5 2 6
¼ 3. We thus choose the physical space V as the eigen-
space for the eigenvalue zm þ z1m of g þ g
1
and get the
?
orthogonal complement V as the eigenspace for the other
eigenvalue of g þ g1 . Note that the irrationality of the
eigenvalues guarantees that the cut-and-project method Fig. 2. Class-equal magnetic group.
yields a non-periodic pattern.
We now give two examples of 2-dimensional black-
and-white point sets obtained from proper magnetic space these three magnetic point groups to a point in general
groups by the cut-and-project method. Both examples are position (i.e. with trivial stabilizer) gives the patterns dis-
obtained from the same point group G, a group of order played in Fig. 1. The points of the underlying translation
16 in the hypercubic crystal system which contains a cyc- lattice are indicated by little crosses.
lic group of order 8 as a subgroup. As explained above In the second example we look at the class-equal case
we choose a 2-dimensional subspace invariant under an for the same point group G. Here we have to choose a
element of order 8 as physical space in order to obtain non-trivial vector system, since the trivial vector system
point patterns displaying 8-fold rotational symmetry. corresponds to a grey group. We again apply the group to
The first example shows the effect of choosing differ- a point in general position which yields the point pattern
ent subgroups fixing the spin configuration in the lattice- displayed in Fig. 2. Note how the black points surround
equal case. The group G has three subgroups of index 2 the lattice points while the white points fill the gaps in
from which we obtain three proper magnetic point groups. between. In fact, if instead to a point in general position
Applying the space groups with trivial vector system for we applied the group to a point of the underlying lattice
(i.e. a point of maximal symmetry) we would obtain the
points of an octagonal black-and-white Bravais lattice as
described in [9].

Acknowledgments. Valuable comments and suggestions by the referee

are gratefully acknowledged.

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