Phy 4221

Engineering Physics II

Dr. Aminul I. Talukder

Professor of Physics, University of Dhaka
and
Part Time Teacher of Physics
Department of Electrical and Electronic Engineering (EEE)
IUT
Unit Cell
Unit Cell
Primitive and Non-primitive Unit Cell
Primitive Non-primitive Unit Cell
Primitive or Non-primitive?
 Wigner-Seitz unit cell
There is a special type of primitive cell known as Wigner-Seitz cell. This
primitive cell may be chosen as shown in Fig. (below).
(i) Draw lines to connect a given lattice point to all nearby lattice points.
(ii) At the midpoint and normal to these lines, draw new lines (planes in 3D).
Then the smallest volume enclosed is the Wigner-Seitz primitive cell. All the
space of the crystal may be filled by these primitive cells, by translating the
unit cell by the lattice vectors.

Fig.: 2D-construction of a Wigner-Seitz cell: One chooses any lattice point and draws
connecting lines to its closest neighbors. In a second step one constructs the
perpendicular bisectors of the connecting lines. The enclosed area is the Wigner-Seitz
cell. It forms a unit cell, i.e. is able to build the whole lattice without gaps/overlaps.
 Wigner-Seitz unit cell in 2D and 3D
So, the Wigner-Seitz unit cell for a two-dimensional oblique lattice is found to
be a hexagon. Similarly, for a three-dimensional body centered cubic lattice, it
is a truncated octahedron and for a face centered cubic lattice, it is a rhombic
dodecahedron, respectively. They are shown in Fig. below.

Fig.: 2D- and 3D-construction of Wigner-Seitz cell: two-dimensional oblique lattice is

found to be a hexagon. Similarly, for a three-dimensional body centered cubic lattice, it
is a truncated octahedron and for a face centered cubic lattice, it is a rhombic
dodecahedron, respectively.
 Number of Lattice Points per unit cell
It is clear that the number of lattice points in a unit cell depends on its nature, and in a
crystal structure each point is occupied by a group of atoms or molecules.
In a primitive cell, lattice points are located only at the comers, while each comer of the
cell is common to eight neighboring unit cells and the contribution towards the unit cell
per comer is only one-eighth. Since the cell has eight corners, therefore the number of
lattice point per unit cell is only one.
In a bcc unit cell, the lattice points are located at the eight corners and at the body
center, therefore it has two lattice points per unit cell.
Similarly, an fcc unit cell will have four lattice points per unit cell. All possible cells along
with their symbols, location of additional points and total number of lattice points
contained by them are given in the Table.

Table: primitive and non-primitive unit cells

 Number of Lattice Points per unit cell
The number of lattice points (precisely the number of atoms or molecules) can also be
determined if we know the volume, density and molecular weight of the constituent
atom of the cell.
For the purpose, let us consider a cubic unit cell of lattice constant a (in m).
n is the number of atoms per unit cell,
 is the density of the crystal material,
M is the atomic (or molecular) weight of the material, and
N (= 6.023 x 1026) is the Avogadro’s number.
Now as per the Avogadro’s hypothesis, we know that one kg-mole of crystalline material
contains 6.023 x 1026 atoms or molecules. Therefore,
Mass of N atoms or molecules = M kg, and
𝑛
Mass of the unit cell containing n atoms or molecules = 𝑀 𝑁

𝑚𝑎𝑠𝑠 𝑜𝑓 𝑡ℎ𝑒 𝑢𝑛𝑖𝑡 𝑐𝑒𝑙𝑙 𝑀𝑛 𝑀𝑛

Hence, the density of the unit cell, 𝜌 = 𝑣𝑜𝑙𝑢𝑚𝑒 𝑜𝑓 𝑡ℎ𝑒 𝑢𝑛𝑖𝑡 𝑐𝑒𝑙𝑙 = = 𝑁𝑎3
𝑁𝑉
𝑎3 𝜌𝑁 𝑀𝑛
Or, 𝑛= →→ 𝑎3 =
𝑀 𝜌𝑁
 Number of Lattice Points per unit cell
Example: Calculate the number of atoms per unit cell for an fcc lattice of
copper crystal. It is given that a = 3.60 Å. at wt. of Cu = 63.6, density of Cu =
8960 kg/m3 and the Avogadro’s number. N= 6.023 x 1026.
Ans:
3
𝑎3 𝜌𝑁 3.60×1010 ×8960×6.023×1026
We know, 𝑛= = = 3.959 ≅ 4
𝑀 63.6

Example: Calculate the lattice constant for a rock salt crystal (density = 2180
kg/m3), assuming that it has fcc lattice. Mol. wt of NaCl = 58.5.
Ans:
Here, for fcc lattice, n = 4,
𝑀𝑛 58.5×4
Now we know, 𝑎3 = = = 178.22 × 10−30 𝑚3
𝜌𝑁 2180×6.023×1026
That is, 𝑎 = 5.63 × 10−10 𝑚 = 5.63 Å
 Number of Lattice Points per unit cell
Example: Aluminium has an fcc structure. Its density is 2.7  103 kg/m3.
Calculate the unit cell dimensions and the atomic diameter.
Ans: Aluminium has fcc structure. So, n = 4. Atomic weight of Al = 26.98
𝑀𝑛 26.98×4
Now, we know, 𝑎3 = = = 66.36 × 10−30 𝑚3
𝜌𝑁 2.7×103 ×6.023×1026

That is, 𝑎 = 4.05 Å

Now for fcc crystals, 2𝑎 = 4𝑅 = 2𝐷
𝑎
That is, D= = 2.86Å
2
3D Crystal & Unit Cell
 Lattice Parameters
The parameters that are used to determine the size and the shape of a unit cell
of a crystal lattice are known as lattice parameters.

The magnitudes of three fundamental translational vectors (a, b, and c) along

with opposite angles (, , and  ) each of between two crystallographic axes
as shown in the figure are known as lattice parameters.

The distance between two identical atoms or molecules is the lattice constant
(a, b, c).

a, b, c describe the size and , ,  describe

the shape of the unit cell.

, ,   Interaxial angles
Environment
about each lattice
point is identical
 Three Dimensional Bravais Lattices
In three dimensions, the number of Bravais lattices is 14. The number of non-
Bravais lattices is much larger (230), but it also is finite.
The 14 lattices (or crystal classes) are grouped into seven crystal systems, each
specified by the shape and symmetry of the unit cell. These systems are the
triclinic, monoclinic, orthorhombic, tetragonal, cubic, hexagonal, and the
trigonal (or rhombohedral). In every case the cell is a parallelepiped whose
sides are the bases a, b, c. The opposite angles are called , , and  . Figure
(next slide) shows the 14 lattices, their systems, lattices, and the appropriate
values for a, b, c, and , , and  .
Note that a simple lattice has points only at the corners, a body-centered
lattice has one additional point at the center of the cell, and a face-centered
lattice has six additional points, one on each face. Let us again point out that in
all the non-simple lattices the unit cells are nonprimitive.

Elements of Symmetry:
Each of the unit cells of the 14 Bravais lattices has one or more types of
symmetry properties, such as inversion, reflection, or rotation. Let us consider
the meanings of these terms.
 Three Dimensional Bravais Lattices
Inversion center/symmetry: A cell has an inversion center if there is a point at
which the cell remains invariant when the mathematical transformation 𝑟Ԧ → − 𝑟Ԧ
is performed on it. All Bravais lattices are inversion symmetric, a fact which can
be seen either by referring to Fig. or by noting that, with every lattice vector 𝑅𝑛 =
Ԧ there is associated an inverse lattice vector 𝑅𝑛 ≡ −𝑅𝑛 =
𝑛1 𝑎Ԧ + 𝑛2 𝑏 + 𝑛3 𝑐,
Ԧ A non-Bravais lattice may or may not have an inversion
− 𝑛1 𝑎Ԧ − 𝑛2 𝑏 − 𝑛3 𝑐.
center, depending on the symmetry of the basis.
Refiection plane: A plane in a cell such that, when a mirror reflection in this
plane is performed, the cell remains invariant. Referring to Fig. we see that the
triclinic has no reflection plane, the monoclinic has one plane midway between
and parallel to the bases, and so forth. The cubic cell has nine reflection planes:
three parallel to the faces, and six others, each of which passes through two
opposite edges.
Rotation axis: This is an axis such that, if the cell is rotated around it through
some angle, the cell remains invariant. The axis is called n-fold if the angle of
rotation is 2/n. When we look at Fig. again, we see that the triclinic has no axis
of rotation (save the trivial 1-fold axis), and the monoclinic has a 2-fold axis ( =
2/2 = ) normal to the base. The cubic unit cell has three 4-fold axes normal to
the faces, and four 3-fold axes, each passing through two opposite corners.
 Three Dimensional Bravais Lattices
System: Triclinic
Bravais Lattice Type: Simple
Unit Cell Characteristics: abc
      90
Characteristic symmetry elements: None
 Three Dimensional Bravais Lattices
System: Monoclinic
Bravais Lattice Type: Simple, Base-centered
Unit Cell Characteristics: abc
 =  = 90  
Characteristic symmetry elements: one 2-fold rotation axis
 Three Dimensional Bravais Lattices
System: Orthorhombic
Bravais Lattice Type: Simple, Base-centered, Body-centered,
Face-centered
Unit Cell Characteristics: abc
 =  =  = 90
Characteristic symmetry elements: Three mutually orthogonal
2-fold rotation axes
 Three Dimensional Bravais Lattices
System: Tetragonal
Bravais Lattice Type: Simple, Body-centered,
Unit Cell Characteristics: a=bc
 =  =  = 90
Characteristic symmetry elements: One 4-fold rotation axis
 Three Dimensional Bravais Lattices
System: Cubic
Bravais Lattice Type: Simple, Body-centered, Face Centered
Unit Cell Characteristics: a=b=c
 =  =  = 90
Characteristic symmetry elements: Four 3-fold rotation axes
(along cube diagonal)
 Three Dimensional Bravais Lattices
System: Trigonal (rhombohedral)
Bravais Lattice Type: Simple
Unit Cell Characteristics: a=b=c
 =  =   90
Characteristic symmetry elements: One 3-fold rotation axis
 Three Dimensional Bravais Lattices
System: Hexagonal
Bravais Lattice Type: Simple
Unit Cell Characteristics: a=bc
 =  = 90 ,  = 120
Characteristic symmetry elements: One 3-fold rotation axis
Three Dimensional Bravais Lattices
Three Dimensional Bravais Lattices
 Cubic Bravais Lattice
❖ Cubic Lattice: 𝒂 = 𝒃 = 𝒄; 𝜶 = 𝜷 = 𝜸 = 𝟗𝟎°
❖ 3 distinct Cubic Bravais Lattice:

SC BCC FCC
 Characteristics of Cubic Crystals

Type of Lattice Simple Body Centred Face Centred

Cubic (SC) Cubic (BCC) Cubic (FCC)
Volume
Lattice points per unit cell
Lattice point per unit volume
Coordination Number
Nearest neighbour distance
Volume occupied by atoms
Packing Factor (PF)
 Characteristics of Cubic Crystals
Type of Lattice Simple Body Centred Face Centred
Cubic (SC) Cubic (BCC) Cubic (FCC)
Volume
𝑎3
Lattice points per unit cell 1 2 4
Lattice point per unit volume 1Τ𝑎3 2Τ𝑎3 4Τ𝑎3

Coordination Number
Nearest neighbour distance
Volume occupied by atoms
Packing Factor (PF)
 Coordination Number
The number of nearest neighbours of an atom
BCC: 8

SC: 6

FCC: 4+4+4=12
 Characteristics of Cubic Crystals

Type of Lattice Simple Body Centred Face Centred

Cubic (SC) Cubic (BCC) Cubic (FCC)
Volume
𝑎3
Lattice points per unit cell 1 2 4
Lattice point per unit volume 1Τ𝑎3 2Τ𝑎3 4Τ𝑎3

Coordination Number 6 8 12
Nearest neighbour distance
Volume occupied by atoms
Packing Factor (PF)
 Nearest Neighbouring Distance
The distance between two nearest neighbours in a crystal
Simple Cubic (SC)

𝑎
𝑟 + 𝑟 = 2𝑟 = 𝑎
𝑎
⇒𝑟=
2
 Characteristics of Cubic Crystals
Type of Lattice Simple Body Centred Face Centred
Cubic (SC) Cubic (BCC) Cubic (FCC)
Volume
𝑎3
Lattice points per unit cell 1 2 4
Lattice point per unit volume 1Τ𝑎3 2Τ𝑎3 4Τ𝑎3

Coordination Number 6 8 12
Nearest neighbour distance 𝑟 = 𝑎/2

Volume occupied by atoms 4 3

1 × 𝜋𝑟
3
Packing Factor (PF)
 Packing Factor or Fraction
“In crystallography, atomic packing factor (APF) or packing fraction is the fraction of
volume in a crystal structure that is occupied by atoms.”
❖ It is dimensionless and always less than unity.
❖ For practical purposes, the APF of a crystal structure is determined by assuming
that atoms are rigid spheres. The radius of the spheres is taken to be the maximal
value such that the atoms do not overlap.
❖ APF is represented mathematically by,

Total Volume occupied by atoms (spheres) in unit cell 𝑁𝑎𝑡𝑜𝑚𝑠 𝑉𝑎𝑡𝑜𝑚

𝐴𝑃𝐹 = =
𝑇𝑜𝑡𝑎𝑙 𝑉𝑜𝑙𝑢𝑚𝑒 𝑜𝑓 𝑡ℎ𝑒 𝑢𝑛𝑖𝑡 𝑐𝑒𝑙𝑙 𝑉𝑢𝑛𝑖𝑡 𝑐𝑒𝑙𝑙
Where,
Natoms = Number of atoms in the unit cell
Vatom = Volume of an atom
Vunit cell = Volume of the unit cell.
 Atomic Packing Factor or Fraction of SC
Total Volume occupied by atoms (spheres) in unit cell 𝑁𝑎𝑡𝑜𝑚𝑠 𝑉𝑎𝑡𝑜𝑚
𝐴𝑃𝐹 = =
𝑇𝑜𝑡𝑎𝑙 𝑉𝑜𝑙𝑢𝑚𝑒 𝑜𝑓 𝑡ℎ𝑒 𝑢𝑛𝑖𝑡 𝑐𝑒𝑙𝑙 𝑉𝑢𝑛𝑖𝑡 𝑐𝑒𝑙𝑙

𝑎 𝑟=
𝑎
2

𝑉𝑜𝑙𝑢𝑚𝑒 𝑜𝑓 𝑡ℎ𝑒 𝑢𝑛𝑖𝑡 𝑐𝑒𝑙𝑙 = 𝑉𝑢𝑛𝑖𝑡 𝑐𝑒𝑙𝑙 = 𝑎3

4 3 =4 𝜋(𝑎)3 𝜋𝑎3
𝑇𝑜𝑡𝑎𝑙 𝑉𝑜𝑙𝑢𝑚𝑒 𝑜𝑐𝑐𝑢𝑝𝑖𝑒𝑑 𝑏𝑦 𝑎𝑡𝑜𝑚𝑠 𝑖𝑛 𝑢𝑛𝑖𝑡 𝑐𝑒𝑙𝑙 = 𝑁𝑎𝑡𝑜𝑚𝑠 𝑉𝑎𝑡𝑜𝑚 = 1 × 𝜋𝑟 =
3 3 2 6
𝜋𝑎3
Total Volume occupied by atoms (spheres) in unit cell 𝑁𝑎𝑡𝑜𝑚𝑠 𝑉𝑎𝑡𝑜𝑚
𝐴𝑃𝐹 = = = 63
𝑇𝑜𝑡𝑎𝑙 𝑉𝑜𝑙𝑢𝑚𝑒 𝑜𝑓 𝑡ℎ𝑒 𝑢𝑛𝑖𝑡 𝑐𝑒𝑙𝑙 𝑉𝑢𝑛𝑖𝑡 𝑐𝑒𝑙𝑙 𝑎
𝜋
= =0.52
6
Thus 52% of space is occupied by the atoms. 48% are empty!
 Characteristics of Cubic Crystals
Type of Lattice Simple Body Centred Face Centred
Cubic (SC) Cubic (BCC) Cubic (FCC)
Volume 𝑎3

Lattice points per unit cell 1 2 4

Lattice point per unit volume 1Τ𝑎3 2Τ𝑎3 4Τ𝑎3

Coordination Number 6 8 12
Nearest neighbour distance 𝑟 = 𝑎/2

Volume occupied by atoms 4 3

1 × 𝜋𝑟
3
Packing Factor (PF) 𝜋
=0.52
6
We can find the similar parameters by the same
way for BCC and FCC crystal systems
 𝐑𝐞𝐟𝐞𝐫𝐞𝐧𝐜𝐞 𝐁𝐨𝐨𝐤𝐬

1. Solid State Physics: M. A. Wahab

2. Elementary Solid State Physics: Principles and Applications: M. A. Omar
3. Introduction to Solid State Physics: Charles Kittel