Class Note
Class Note
Miller indices are used to specify directions and planes. These directions and planes could be in
lattices or in crystals. The number of indices will match with the dimension of the lattice or the
crystal. Naming points, directions, and planes in a unit cell can seem overwhelming at first but
will become easy as you practice and follow the following procedures. Indices of crystallographic
points, directions, and planes are given in terms of the lattice constants of the unit cell. For points
and directions, you can consider the indices to be coefficients of the lattice constants. Remember
that you only need to invert the indices for planes. It is essential to label axes, lattice constants,
and identifying information for directions (vector arrowhead) and planes (axes intercepts) to
receive full credit.
Points
Labeling points in a unit cell follows the same procedure for listing points in any Cartesian
coordinate system (Fig. 33). The indices used to refer to points are q, r, and s. They are listed
without commas, parentheses, or brackets. Consider point P, in Fig. 33a. If you were standing at
the origin of the unit cell, you could travel q · a in the x-direction, r · v in the y-direction, and s · c
in the z-direction to get to point P. Thus, we would say that point P corresponds to the q r s point
coordinates. To find q, r, and s when you are shown a drawing with a point:
1 1 1
Do not convert the coordinates to reduced integers. The 2 point in the BCC structure is not the
2 2
same as the 1 1 1 point. To draw a point given qrs:
1. Start with your pencil at the origin.
2. Count q · a in the x-direction, r · v in the y-direction, and s · c in the z-direction.
3. Draw and label the point.
Directions
To draw a direction given the [u v w] indices:
1. Choose a point for the origin of your vector. Simple directions, such as those shown in Fig. 34a,
are easy to draw using the 0 0 0 crystallographic point as the origin. For more complicated
directions (see Fig. 34b), it is more convenient to translate (add or subtract) or scale (multiply or
divide) the indices of the direction. If you translate your origin to the point 0 0 1 for example, the
tail of your direction vector will be at this point.
2. Start with your pencil on your chosen origin. Move your pencil u · a in the x-direction, v · b in
the y-direction, and w · c in the z-direction. If u, v, or w, are negative, move in the negative
direction on that axis.
3. Draw and label a point.
4. Draw a line from your chosen origin to the point you just drew. Add an arrowhead at the point.
It is extremely important when drawing directions that you label the point that lies at the end of
your direction vector. Is it also highly preferred that you shift the origin and scale of the direction
vector so that it is contained inside the unit cell. If you shifted the origin, a way to check that you
drew your direction properly is to subtract the point coordinates of the arrowhead from those of its
tail. The resulting indices should be [u v w].
Planes
To draw a plane given the (h k l) indices:
1. Find the reciprocal of (h k l). If one or more of the indices is zero, consider the reciprocal to be
1 1 1
infinity. The values ℎ , 𝑘 and 𝑙 are the intercepts of the x-, y-, and z-axes, respectively. If one or
more intercept is infinity, this means that the plane will never intercept that axis (it is parallel to
1 1
that axis). For the (2 2 1) plane shown in Fig. 35a, the reciprocals would be, 2 1
2
𝑎 𝑏
2. For all non-zero indices, draw a point on the x-axis at ℎ, a point on the y-axis at 𝑘, and a point
𝑐
on the z-axis at 𝑙 .
3. Connect the dots. (001) plane is showed in Fig. 35b.
Fig. 36 The method used to determine the indices of a plane that passes through the origin.
Draw (as in Fig. 38) cells showing the [1 2 1] direction in each of the following lattices: i) cubic
ii) tetragonal where a = l, c = Z iii) orthorhombic where a = 1, b = 2, c = 3 (remember to use right-
handed axes).
Miller Indices are the reciprocals of the parameters of each crystal face. Thus in Fig. 39,
1 1 1
For pink face intercepts: 𝑥 = 1/1, 𝑦 = 1/∞, 𝑧 = 1/∞
So, 𝑥 = 1, 𝑦 = 0, 𝑧 = 0
Thus, the plane is (1 0 0).
Fig. 40 (1 1 0) plane.
In Fig 42, the plane cuts two of the reference axes, but not equidimensional.
1 1 1
Intercepts: (𝑥 = 1/2, 𝑦 = 1/1, 𝑧 = 1/∞)
So, 𝑥 = 2, 𝑦 = 1, 𝑧 = 0, Thus the plane is (2 1 0).
Fig. 42 (2 1 0) plane.
Fig. 43 lists all the (100) planes and Fig. 44 some of the (110) planes.
Fig. 43 {1 0 0} plane.
For the followings (Fig. 45), state a. the Bravais lattice b. the Miller Indices of the shaded plane
(remember to use right-handed axes).
Answers:
a) Cubic , (1 1 1) d) Triclinic , (1 0 0)
b) Cubic , (1 0 2) e) Orthorhombic , (0 0 1)
c) Tetragonal , (1 1 0) f) Orthorhombic , (0 1 2)
𝑐
The atom at point 𝑀 is midway between the top and bottom faces of the unit cell that is 𝑀𝐻 = 2.
And, since atoms at points 𝐽, 𝐾 and 𝑀 touch one another, so,
𝐽𝑀 = 𝐽𝐾 = 2𝑟 = 𝑎.
Here, 𝑟 is the atomic radius. Furthermore, from triangle 𝐽𝐻𝑀,
𝐽𝑀2 = 𝐽𝐻 2 + 𝑀𝐻 2
Or
𝑐
𝑎2 = 𝐽𝐻 2 + ( )2
2
Now, we can determine the 𝐽𝐻 length by consideration of triangle 𝐽𝐾𝐿, which is an equilateral
triangle (Fig. 47).
Again,
𝑎
√3
cos 30 = 2 =
𝑂
𝐽𝐻 2
And,
𝑎
𝐽𝐻 =
√3
Substituting this value for 𝐽𝐻 in the expression yields,
𝑎 2 𝑐 2 𝑎2 𝑐 2
𝑎2 = ( ) + ( ) = +
√3 3 3 4
𝑐
Now, solving for 𝑎 we get,
𝑐
= √8/3 = 1.633
𝑎
Now, let’s demonstrate that the APF for hcp is 0.74. Again, the APF is the ratio of the total sphere
volume 𝑉𝑆 to the unit cell volume 𝑉𝐶 . For hcp, there are the equivalent of six spheres per unit cell,
and thus,
4
𝑉𝑆 = 6 ( π 𝑟 3 ) = 8 π 𝑟 3
3
1 1
Number of atoms per unit cell of hcp structure = 12 corner atoms (6) + 2 base center atoms (2) + 3
body center atoms = 6 atoms.
Now, the unit cell volume is the product of the base area times the cell height, c. The base area can
be calculated as follows. The following figure shows an hcp unit cell and the basal plane. The base
area is equal to six times the area of the equilateral triangle 𝑂𝐴𝐵.
[𝑈 𝑉 𝑊] - [𝑢 𝑣 𝑠 𝑤] Conversion system:
1
𝑢= (2𝑈 − 𝑉)
3
1
𝑣 = (2𝑉 − 𝑈)
3
𝑠 = (𝑢 + 𝑣)
𝑤=𝑊
And
𝑈 =𝑢−𝑠
𝑉 =𝑣−𝑠
𝑊=𝑤
In the cubic system all the faces of the cube are equivalent, that is, they have similar indices.
However, this is not the case in the hexagonal system. The six prism faces for example have indices
(1 0 0), (0 1 0), (1̅ 1 0), (1̅ 0 0), (0 1̅ 0), (1 1̅ 0), which are not same. To address this, a fourth axis
(a3) which is opposite to the vector sum of a1 and a2 is used and a corresponding fourth index i is
used along with hkl. Therefore the indices of a plane is given by (h k I l) where, i = - (h + k).
Sometime i is replaced with a dot and written as (h k . l). The indices of six faces now become (1
0 1̅ 0), (0 1 1̅ 0), (1̅ 1 0 0), (1̅ 0 1 0), (0 1̅ 1 0), (1 1̅ 0 0).
1 1
2 = (ℎ2 + 𝑘 2 + 𝑙 2 )
𝑑ℎ𝑘𝑙 𝑎2
𝑎
For example, 𝑑ℎ𝑘𝑙 of {1 1 1} planes is 𝑑ℎ𝑘𝑙 =
√3
In tetragonal system where 𝑎 and 𝑐 are lattice parameters, 𝑑ℎ𝑘𝑙 is given by,
1 1 2 2
1 2
2 = (ℎ + 𝑘 ) + 𝑙 )
𝑑ℎ𝑘𝑙 𝑎2 𝑐2
In orthorhombic system where, 𝑎, b, c are lattice parameters, 𝑑ℎ𝑘𝑙 is given by,
1 1 2
1 2 1 2
2 = 𝑎2 (ℎ ) + 𝑏 2 (𝑘 ) + 𝑐 2 (𝑙 )
𝑑ℎ𝑘𝑙
In hexagonal system where 𝑎 and 𝑐 are lattice parameters, 𝑑ℎ𝑘𝑙 is given by,
1 4 1
2 = (ℎ2 + hk + ℎ2 ) + (𝑙 2 )
𝑑ℎ𝑘𝑙 3𝑎 2 𝑐2
The centers of these four spheres lie at the apexes of regular tetrahedron. Consequently, the space
at the center of this tetrahedron is called a tetrahedral site. It may be mentioned here that it is not
the shape of the void, which is tetrahedral, but that the arrangement of the spheres which is
tetrahedral. In a close packed arrangement, each sphere is in contact with three spheres in the layer
above it and three other spheres below it. As result there are two tetrahedral sites associated with
each sphere. We may also observe that the size of the empty space is much smaller than the size
of the spheres. But as the size of the spheres increases, the size of the empty space shall also
increase.
𝑎√2
Here, 4𝑟 = 𝑎√2 or, 𝑟 = 4
𝑎√2 𝑎 𝑎√2
And, 2𝑟 + 2𝑟′ = 𝑎 or, + 2𝑟′ = 𝑎 or, 𝑟 ′ = 2 −
2 4
1 √2
𝑟′ −
2 4
So, = 𝑎√2
= 0.4142
𝑟
4
Voids in BCC
𝑎√3
Here (Fig. 55), 4𝑟 = 𝑎√3 or, 𝑟 = 4
𝑎√3 𝑎 𝑎√3
And, 2𝑟 + 2𝑟′ = 𝑎 or, + 2𝑟′ = 𝑎 or, 𝑟 ′ = 2 −
2 4
1 √3
𝑟′ −
2 4
So, = 𝑎√3
= 0.1547
𝑟
4
𝑎√3
Here (Fig. 56), 4𝑟 = 𝑎√3 or, 𝑟 = 4
′ 2 𝑎 𝑎 5𝑎2 𝑎√5 𝑎√3
And, (𝑟 + 𝑟 ) = ( 4 )2 + ( 2 )2 or, (𝑟 + 𝑟 ′ )2 = or, 𝑟 ′ = −
16 4 4
𝑟′ √5 − √3
So, = = 0.2910
𝑟 √3
The intercepts of the plane on the three axes are OA= a/h; OB= a/k; OC=a/l Where ‘a’ is the
length of the cube edge. Then from figure, we have,
𝑑 𝑑 𝑑ℎ
cos 𝛼1 = = 𝑎⁄ =
𝑂𝐴 ℎ 𝑎
𝑑 𝑑 𝑑𝑘
cos 𝛽1 = = 𝑎⁄ =
𝑂𝐵 𝑘 𝑎
𝑑 𝑑 𝑑𝑙
cos 𝛾1 = = 𝑎⁄ =
𝑂𝐶 𝑙 𝑎
We know,
cos 𝛼1 2 + cos 𝛽1 2 + cos 𝛾1 2 = 1
𝑑ℎ 𝑑𝑘 𝑑𝑙
𝑜𝑟, ( )2 + ( )2 + ( )2 = 1
𝑎 𝑎 𝑎
1 ℎ2 + 𝑘 2 + 𝑙 2
𝑜𝑟, =
𝑑2 𝑎2
ℎ1 ℎ2 + 𝑘1 𝑘2 + 𝑙1 𝑙2
cos 𝛼 =
√ℎ12 + 𝑘12 + 𝑙12 √ℎ22 + 𝑘22 + 𝑙22
Zone Axis
Zone axis [uvw] for planes (h1, k1, l1) and (h2, k2, l2) are given by,
𝑢 = 𝑘1 𝑙1 − 𝑘2 𝑙2