Point Coordinates

A point coordinate is a lattice position in a unit cell.

Px = q*a, Py = r*b, Pz = s*c
where Px, Py, Pz = point coordinates; q, r, s = point
indices; and a, b, c = unit cell edge lengths.
Examples:
z
Point coordinates Point indices
Pt.
c C Px, Py, Pz q, r, s
O 0, 0, 0 0, 0, 0
E A a, 0, 0 1, 0, 0
O D
y B a, ½ b, 0 1, ½, 0
a b C 0, b, c 0, 1, 1
D ½ a, ½ b, ¾ c ½, ½, ¾
x A B
E a, b, c 1, 1, 1
x, y, z = axes
Chapter 3 - 28
 Crystallographic Directions
Example 1:
Algorithm to determine direction indices
z 1. Determine coordinates of vector tail, pt. 1:
x1, y1, & z1 ; and vector head, pt. 2: x2, y2, & z2.
2. Tail point coordinates subtracted from
head point coordinates.
3. Normalize coordinate differences
pt. 2 pt. 1 in terms of lattice parameters a, b, & c:
y
O 𝑥2 − 𝑥1 𝑦2 − 𝑦1 𝑧2 − 𝑧1
𝑎 𝑏 𝑐
x 4. Obtain smallest integer values (scale by n)
5. Enclose indices in square brackets
(with no commas) → [uvw]
pt. 1 x1 = 0, y1 = 0, z1 = 0
𝑥2 − 𝑥1 𝑦2 − 𝑦1 𝑧2 − 𝑧1
pt. 2 x2 = a, y2 = 0, z2 = c/2 𝑢𝑣𝑤 = 𝑛 𝑛 𝑛
𝑎 𝑏 𝑐
𝑎 − 0 0 − 0 𝑐/2 − 0
→ 1, 0, 1/2 → 2, 0, 1 → [201]
𝑎 𝑏 𝑐 Let n = 2 Chapter 3 - 29
 Crystallographic Directions
Example 2:
z pt. 2 1. Point coordinates of tail and head
tail pt. 1: x1 = a, y1 = b/2, z1 = 0
head pt. 2: x2 = -a, y2 = b, z2 = c

O 2 & 3. Subtract and normalize

y
−𝑎 − 𝑎 𝑏 − 𝑏/2 𝑐 − 0
pt. 1 → -2, 1/2, 1
x 𝑎 𝑏 𝑐
4 & 5. Multiply by n = 2 to obtain integers, and place indices in
square brackets (with no commas)
-4, 1, 2 → [ 412 ] where the overbar represents a
negative index
Family of directions – all directions that are crystallographically equivalent
(have the same atomic spacing) – indicated by indices in angle brackets
Ex: <100> = [100], [010], [001], [100], [010], [001]
Chapter 3 - 30
Common Crystallographic Directions

Adapted from Fig. 3.7, Callister

& Rethwisch 10e.

Chapter 3 - 31
 Crystallographic Planes
Algorithm to determine Miller Indices of a plane
1. If plane passes through selected origin, establish a
new origin
2. Obtain the intercepts of the plane (designated
A, B, C) with x, y, and z axes in terms of a, b, c
3. Take reciprocals of intercepts
4. Normalize reciprocals of intercepts by multiplying
by lattice parameters a, b, and c
5. Reduce to smallest integer values
6. Enclose resulting Miller Indices in parentheses,
with no commas, i.e., (hkl)

Chapter 3 - 32
 Crystallographic Planes
Example 1:

x y z
z
1. Relocate origin – not needed c
2. Intercepts a b ∞c
3. Reciprocals 1/a 1/b 1/∞c O
4. Normalize a/a b/b c/∞c
y
a b
1 1 0
5. Reduction 1 1 0 x
6. Miller Indices (110)

Chapter 3 - 33
 Crystallographic Planes
Example 2:

x y z
z
1. Relocate origin – not needed c
2. Intercepts a/2 ∞b ∞c
3. Reciprocals 2/a 1/∞b 1/∞c O
4. Normalize 2a/a b/∞b c/∞c
y
a b
2 0 0
5. Reduction 2 0 0 x
6. Miller Indices (200)

Chapter 3 - 34
 Crystallographic Planes
Example 3:
x y z z
1. Relocate origin – not needed
c
2. Intercepts a/2 b 3c/4 ·
3. Reciprocals 2/a 1/b 4/3c
O ·
4. Normalize 2a/a b/b 4c/3c · y
2 1 4/3 a b
5. Reduction (x3) 6 3 4 x
6. Miller Indices (634)

Chapter 3 - 35
 Crystallographic Planes
Example 4:
x y z
-y
1. Relocate origin – Relocated, see “O” ·b O
2. Intercepts a/2 -3b/4 -c ·
a c
3. Reciprocals 2/a -4/3b -1/c
x
4. Normalize 2a/a -4b/3b -c/c ·
2 -4/3 -1
-z
5. Reduction (x3) 6 -4 -3
6. Miller Indices (64ത 3ത )

Family of planes – all planes that are crystallographically equivalent (have

the same atomic packing) – indicated by indices in braces
Ex: {100} = (100), (010), (001), (100), (010), (001)

Chapter 3 - 36
Common Crystallographic Planes

Adapted from Fig. 3.11,

Callister & Rethwisch 9e.

Chapter 3 - 37
 Crystallographic Planes (HCP)
• For hexagonal unit cells, a similar procedure is used
– Determine the intercepts with the a1, a2, and z axes, then
determine the Miller-Bravais Indices h, k, i, and l z
example a1 a2 c
1. Relocate origin – not needed
2. Intercepts a ∞a c
3. Reciprocals 1/a 1/∞a 1/c a2
4. Normalize a/a a/∞a c/c
1 0 1 a3
5. Reduction h=1 k=0 l=1
a1
6. Determine index i = -(h + k) i = -(1 + 0) = -1
7. Miller-Bravais Indices

Chapter 3 - 38
 Linear Density of Atoms (LD)
Number of atoms centered on direction vector
LD =
Length of direction vector

Example: Linear density of Al in [110]

direction
There are 2 half atoms and 1 full atom
= 2 atoms centered on vector

# atoms

2 2 atoms
LD = = = 3.5 atoms
nm
a 2a 2 (0.405 nm)
length
a = 0.405 nm
Chapter 3 - 39
 Planar Density of Atoms (PD)
Number of atoms centered on a plane
PD =
Area of plane

2D repeat unit
Example: Planar density of (100) plane of
BCC Fe
There are 4 quarter atoms
4
a= R = 1 atom centered on plane
3
4 4
a= R = (0.124 nm) = 0.286 nm
3 3

# atoms
Radius of iron, 1 1 atom atoms
R = 0.124 nm PD = = = 12.2
a2 (0.286 nm)2 nm2
area
Chapter 3 - 40
 X-Ray Diffraction

• X-rays are diffracted by planes of atoms.

• Interplanar spacing (d) = distance between parallel planes;
related via Bragg’s Law to the diffraction angle (θ) and the
X-ray wavelength (λ); also related to Miller Indices.
𝑎
𝑛𝜆 = 2𝑑ℎ𝑘𝑙 𝑠𝑖𝑛𝜃 𝑑ℎ𝑘𝑙 =
ℎ2 + 𝑘 2 + 𝑙 2
Chapter 3 - 41
 Summary
• Atoms may assemble into crystalline (ordered) or
amorphous (disordered) structures.
• Defined a lattice, basis, crystal structure, unit cell,
7 crystal systems, and 14 Bravais lattices.
• Common metallic crystal structures are FCC, BCC, and
HCP; SC is rare. Coordination number and atomic
packing factor can be determined for each.
• Theoretical density  crystal structure, atomic weight,
atomic radius, and lattice parameters.
• Crystallographic points, directions and planes may be
specified in terms of indexing schemes.
• Linear and planar densities are related to
crystallographic directions and planes, respectively.
Chapter 3 - 42
 Summary (continued)

• Materials can exist as single crystals or polycrystals.

• For most single crystals, properties vary with
crystallographic orientation (anisotropic).
• For polycrystalline materials having randomly oriented
grains, properties are independent of crystallographic
orientation (isotropic).
• Some materials can have more than one crystal
structure (allotropy/polymorphism).
• X-ray diffraction is used for crystal structure and
interplanar spacing determinations.

Chapter 3 - 43