PHY 3201

CRYSTAL STRUCTURE

TAN SIN TEE

BSc. (UKM), PhD. (UKM)
Room: 323, Physics Building A1
Tel: 010-4281371
Email: tansintee@upm.edu.my

Updated on 14 October 2020

 Learning Outcome

• To understand the crystal structure

• To explore the formation of crystalline
material

PHY 3201 Solid state physics

 Crystal Structure
◼Crystalstructure:
Regular/ordered arrangement of atoms/ ions/
molecules in a crystalline materials.
Atoms: Nucleus (Proton/Neutron) + Electron

PHY 3201 Solid state physics

 Crystal Structure
Order: repetition of identical structures

Three type of atomic arrangements:

Crystalline, Polycrystalline, Amorphous.

PHY 3201 Solid state physics

 Phase Transformation
Example: Solidification
(Crystalline to Polycrystalline)
Liquid Solid
Arrangements of
small atom/ ions in
an specific lattice
sites: Single Crystal

Group of crystallites:
Polycrystalline structure
PHY 3201 Solid state physics
 Phase Transformation(contd…)
Upon completion of
solidification :
• Grains of Irregular shape are
formed
• At boundaries between grains
mismatch of orientation

Grain structure when

viewed under
microscope:
• Dark lines are the grain
boundaries
PHY 3201 Solid state physics
 Example:
Dendrite of ice in water

Type of Polycrystals: Ice

PHY 3201 Solid state physics

 Crystal Structure (contd…)
Crystal Structure: lattice + basis
Lattice: set of periodic geometrical point in
space
Basis: collection of atoms at a lattice points
Crystal: collection of atoms at a set of lattice
points in space.

PHY 3201 Solid state physics

 Space lattice
A
B

Lattice point Basis

Primitive translation vector

Shortest distance
Bravais Lattice: Lattice UNCHARGE in
a perturb system

Translation motion: “ displacement”

Symmetry motion of atom in lattice
Eg: Translation vector
A = -a1+a2
B = ???

Crystal Structure
PHY 3201 Solid state physics
Lattice Structure
• Lattice Structure: Repetition of Unit cells
• Unit cell (Basis): Primitive cell (smallest possible
cells) or conventional cell (highest possible cells)
• NO overlapping within the unit cell
PHY 3201
CRYSTAL SYSTEM

TAN SIN TEE

BSc. (UKM), PhD. (UKM)
Room: 322, Physics Building A2
Tel: 010-4281371
Email: tansintee@upm.edu.my
 Learning Outcome:
• To identify the crystal system.
• To determine the position of lattice using
a lattice translation vector.
• To study the Wigner Seitz Cell.
• To explore the Crystal symmetry.

PHY 3201 Solid state physics

 How to describe a crystal
• What is the lattice?
• What are the lattice translation vectors
• What is the basis?

Crystal System:
A method to classify crystal
according to its three dimensional
atomic lattice or structure.

PHY 3201 Solid state physics

 LATTICE:
“set of periodic geometrical point in space”

• There are 3 type of lattice (Repetition of Unit cells)

• One dimensional (1D)

• Two dimensional (2D)

• Three dimensional (3D)

PHY 3201 Solid state physics

 LATTICE:
• How do determine the lattice point?

Lattice translation vector

r’ = r + u1a1+u2a2+u3a3
Where a1, a2 and a3 are the translation vector;
u1, u2, and u3 are the lattice (arbitrary integer)

• How do determine the displacement of a crystal?

Crystal translation operation

T = u1a1+u2a2+u3a3

PHY 3201 Solid state physics

 One Dimensional (1D):

The lattice look exactly the same when viewed from any others points

PHY 3201 Solid state physics

 Example 1:
b1

a1
x
-x

What is the annotation of b1 ?

b1 = 2 a1𝑥ො

PHY 3201 Solid state physics

 Two Dimensional (2D):
What is the annotation
of A and B ?

A = 3 a 𝑥ො + 3 a 𝑦ො
2 2 2 1
A

A
B
a1
y
B = a2𝑥ො
a2
x

PHY 3201 Solid state physics

 Three Dimensional (3D):
What is the annotation
for A , B and C ?
A
C Consider the lattice constant = a1

xz plane: A = a𝑥ො + a𝑧Ƹ

B
xy plane: C = -a𝑥ො + a𝑦ො

z
xyz plane: B = a𝑥ො + a𝑦ො - a𝑧Ƹ
y

B
x - a𝑧Ƹ

a𝑥ො + a𝑦ො
PHY 3201 Solid state physics
 Basic
• Collection of atoms attached in a lattice
• # of atoms can be 1 or MORE
• The position of center of atom in the basis:
Example:
The position of atom j is specified by:
rj = xja1+yja2+zja3 where 0 xj , yj , zj  1.
Primitive translation vector Conventional translation vector

a2 T a2’
a1 y

a1’
x
PHY 3201 Solid state physics
 Smallest portion of crystal lattice
Unit Cell that represent a three dimensional
pattern of the entire crystal.

• Combination of unit cell

3D
view

• Two type:
• 2-Dimensional lattice

• 3-Dimensional lattice
* Both of the unit cell MUST BE identical
PHY 3201 Solid state physics
 Example:
• Rules of unit cell formation
• # 1: Unit cell MUST BE identical

PHY 3201 Solid state physics

 Example:
• Rules of unit cell formation
• # 2: Unit cells CANNOT overlapped to each other

PHY 3201 Solid state physics

 Example:
• Rules of unit cell formation
• # 3: Unit cells MUST BE symmetry

PHY 3201 Solid state physics

 Primitive Cell
• Minimum Volume cell
• Number of atom is ALWAYS 1.
• Example :

1D 2D 3D

# atom =1 # atom = ¼ x 4 # atom = 1/8 x 8

PHY 3201 Solid state physics = 1 = 1
 Primitive Cell
• The volume of primitive cell =

Vc = |a1 • a2 x a3|

Example: Determine the volume of the following parallelepiped.

Given a1=a2=4 cm and a3=3 cm

z Vc = |a1• a2 x a3|
y a3 =|4•4x3|
a2
= 48 cm3
x
a1

PHY 3201 Solid state physics

How to select a Primitive Cell?
Wigner-Seitz cell
There are 4 steps to be follow:-
1) Selected a lattice point.
2) Draw line A to connect the given lattice point to all nearest lattice point
3) Draw new line at the midpoint and normal to line A.
4) The WS cell is the smallest volume enclosed in the region.

PHY 3201 Solid state physics

How to select a Primitive Cell?
Wigner-Seitz cell

PHY 3201 Solid state physics

Crystal Symmetry
Symmetry Operations:
Method used to map a group of atom in a space lattice.

• There are 4 common type of operation:

Symmetry Operations Symmetry element
Translation Displacement
Rotation Rotation axis
Reflection Mirror plane
Inversion • Inversion point
• Symmetry center

PHY 3201 Solid state physics

Translation
“ Group of all translational symmetry operations”

• Atom move along x, y and z vector plane of space lattice/ crystal lattice
• Displacement and position of basis is the study element
PHY 3201 Solid state physics
Rotation
“ Group of all symmetry operations that involved rotations”

How many time should you

observed the sun images?

Rotation
2
axis
2 fold rotation
Front Back
θr = 180 ⸰

• Axis of rotation is define as n fold of rotation at specific angle, 2π / n.

• The crystal lattice MUST BE identical before and after the process.
PHY 3201 Solid state physics
Rotation
• There are 5 type of rotation symmetry:

PHY 3201 Solid state physics

Rotation
How about 5 fold rotation?

Invalid 5 fold
symmetry axis in
Reason of snow flake a periodic lattice
exists is hexagonal because of the
crystal lattice but not unfilled area/
pentagon (5) and non-connected
heptagon (7) arrays.

PHY 3201 Solid state physics

Reflection

Consider a happy face crystal structure

Reflection symmetry 2 identical half

“happy face”

A B

A=B

• A lattice posses a reflection if the phases lattice are identical.

PHY 3201 Solid state physics
Inversion (rotation 180⸰ + normal reflection)

PHY 3201 Solid state physics

Two Dimensional Lattice
2 Type:
(a) Oblique lattice
(b) Special lattice types

(a) Oblique lattice (Monoclinic)

A general lattice that invariant (remain uncharged) only under rotation of π and 2π.

θ≠ 90⸰

/ random

PHY 3201 Solid state physics

 Two Dimensional Lattice
(b) Special Lattice type
A lattice that invariant (remain uncharged) under reflection and rotation of 2π/3 ,
2π/4, and 2π/6.

(Tetragonal) (Hexagonal) (Orthorhombic) (Orthorhombic)

Thus, there 5 Bravais lattice in 2 Dimensional lattice system.

PHY 3201 Solid state physics MO2HT
Three Dimensional Lattice
• The point symmetry operations in 3D required 14 different lattice type.
• There are 7 general crystal system , which is known as parallelepiped
• The general lattice is triclinic .
a2
a

a3 b a1

PHY 3201 Solid state physics

Three Dimensional Lattice

Summary of 4 types lattice in three dimensional

Conventional
Cell

PHY 3201 Solid state physics

Cubic System:
There are 3 common lattice in Cubic System:

SC BCC FCC

Simple cubic Body-centered Face-centered

cubic cubic
PHY 3201 Solid state physics
 Cubic System:

PHY 3201 Solid state physics

Identify the part of cubic system:

A constant
Lattice

B
Atom/Ions/Molecules

Lattice
C point

E Angle
Interfacial D Cell
Unit
Simple Cubic lattice:
Each atom is located at
the corner of the cubic
z unit cell.
y # atoms in a unit cell
= 1/8 x 8 = 1 atom

◼ Here a, b, and c are the basis vectors of the SC cell.

Note that a, b, and c are in the x, y, and z directions,
respectively. The magnitude of the vectors, |a|, |b|, and
|c|, represent the length of the cubic cell. By definition,
|a| = |b| = |c|. We often use the symbol a to represent
the length of the cubic cell. Hence, |a| = |b| = |c| = a with
a being known as the lattice constant.
PHY 3201 Solid state physics
Base Center Cubic lattice:

In addition to each
corner atom, there is
z an atom at the
y center of the cubic
cell
# atoms in a unit cell =
x
(1/8 x 8) +1 = 2 atom

◼ An ‘extra’ atom is located at the position ½a + ½b + ½c.

PHY 3201 Solid state physics

Face Center Cubic lattice:

There are eight

corner atoms
and six face
z atoms.
y
# atoms in a unit cell =
(1/8 x 8) +(1/2 x 6) = 4 atom
x

◼ The six face atoms are located at positions (½a + ½b),

(½b + ½c), (½a + ½c) …...

PHY 3201 Solid state physics

Revision : Summary SC
Example of Cubic lattice:

Diamond lattice Zincblende lattice

Si, Ge, C GaAs, GaP, AlAs, InSb

PHY 3201 Solid state physics