SCHOENFLIES NOTATION

HERMANN-MAUGUIN NOTATION
MILLER PLANES
SUPERCELL
Alberto Longos, Jr.
Master of Science in Environmental Engineering and Management
College of Engineering

Ithan Jessemar Dollente

Master of Science in Chemical Engineering
College of Engineering

Submitted to:
Dr. Gian Paolo Bernardo
CHE617M Engineering Materials Professor
Physics Department
College of Science

De La Salle University- Manila

Schoenflies and
Hermann-Mauguin
Notations
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Symmetry Classification of Molecules
• Objects are classified into groups according to the
symmetry elements they possess.

• An object is symmetric if one part/side of it is the same as

all of the other parts.
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Symmetry Classification of Molecules
• Point Groups arise when objects are classified according
to symmetry elements that correspond to operations
leaving at least one common point unchanged (origin
fixed).

• When crystals are considered, symmetries arising from

translation through space also need to be taken into
account, and the classification according to these
elements gives rise to the more extensive Space Groups.
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Symmetry Classification of Molecules
• Point Groups
▪ All molecules with the same set of symmetry elements
belong to the same point group, and the name of the group
is determined by this set of symmetry elements.

▪ Two naming systems/ notations commonly used in

describing symmetry elements:
➢Schoenflies Notation
➢Hermann-Mauguin Notation
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Symmetry Classification of Molecules
• Schoenflies Notation
▪ Named after German mathematician Arthur Moritz
Schoenflies
▪ Conventions commonly used to describe point groups and is
used in spectroscopy.
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Symmetry Classification of Molecules
• Hermann-Mauguin Notation
▪ Named after German crystallographer Carl Hermann (in
1928) and French Mineralogist Charles-Victor Mauguin (in
1931).
▪ Used to represent the symmetry elements in point groups,
plane groups and space groups.
▪ Sometimes called International notation (adapted as
standard by the International Tables for Crystallography-
1935).
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Symmetry Operations
- is an operation that can be performed either physically or
imaginatively that results in no change in the appearance of
an object.
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Symmetry Operations
Schoenflies Notation
1. Identity
Family Symbol
Type
Cn - for cyclic with an n-fold rotation axis.
Dn - for dihedral or 2-sided.
S2n - for Spiegel, German for mirror
n= order of rotation possible.
Note that cyclic group describe the symmetry of objects that have only
rotational symmetry.
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Symmetry Operations
Schoenflies Notation
2. n-fold rotation
=360ᵒ/n
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Symmetry Operations
Schoenflies Notation
3. Mirror Plane- reflection
Mirror Symbol
Plane
h - Horizontal mirror plane; plane perpendicular to the
principal rotation axis
v - Vertical mirror plane; plane includes principal rotation axis
- Diagonal mirror plane; plane includes principal rotation
axis and bisects the angle between a pair of 2-fold rotation
d
axis that are normal (perpendicular) to principal rotation
axis.
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Symmetry Operations
Schoenflies Notation
3. Mirror Plane
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Symmetry Operations
Schoenflies Notation
3. Mirror Plane
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Symmetry Operations
Schoenflies Notation
4. Inversion, i- point reflection through a centre of symmetry.
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Symmetry Operations
Schoenflies Notation
5. Improper Rotation, Sn- rotation by 360/n followed by
reflection in a plane perpendicular to the n-fold axis.
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Symmetry Operations
Schoenflies Notation (some examples)
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Symmetry Operations
Schoenflies Notation (some examples)
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Symmetry Operations
Schoenflies Notation
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Symmetry Operations
Hermann-Mauguin Notation
• Spectroscopists use Schoenflies notation to describe
symmetry.
• Crystallographers use Hermann-Mauguin notation.
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Symmetry Operations
Hermann-Mauguin Notation
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Symmetry Operations
Hermann-Mauguin Notation
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Symmetry Operations
Hermann-Mauguin Notation
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Symmetry Operations
Hermann-Mauguin Notation
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Sy
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Sy
Miller Planes and
Supercells
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Miller (Crystallographic) Planes

• It is a three-numbered system used to
denote any plane through a crystal
lattice.
• Devised by William Hallowes Miller,
originally to describe the crystal faces.
• Indicates the orientation of a plane or
set of parallel planes of atoms in a
crystal.

Waeselmann, N. (n.d.). Miller indices indicating the plane

perpendicular to the vector given for the cubic structure.
[Digital image]. Retrieved January 28, 2019
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Miller (Crystallographic) Planes

• This plane is passes through three
points, (P,0,0), (0,Q,0) and (0,0,R).

R • Equation of the plane is

Q • Multiplying both sides by PQR

P

(hkl) • We define
Waeselmann, N. (n.d.). Miller indices indicating the plane
perpendicular to the vector given for the cubic structure.
[Digital image]. Retrieved January 28, 2019
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Why are Miller planes important?

(001)
• An (hkl) Miller plane is the first plane from the
origin which makes intercepts with the axes at
a/h, b/k and c/l.
• Alternately, (hkl) Miller planes will, within a
single unit cell, intercept the x axis h times, the
y axis k times and the z axis l times. (212)

• The triplet is placed in brackets, (hkl), and

describes a set of parallel planes with a certain
relative orientation to the crystal lattice.
Miller indices generator, WolframAlpha (555)
Retrieved January 28, 2019
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Finding (hkl)
• Intersect: Take the cut- Intersect 2 3 1
offs of the axes x, y and Invert 1/2 1/3 1
z as multiples of a, b and Reduce 3 2 6
c. (If the plane does not
intersect an axis this is (326)
infinity.)
• Invert: Take the
reciprocal of each Intersect 4 ∞ 1
number. Invert 1/4 0 1
Reduce 1 0 4
• Reduce: Multiply each
with the lowest common (104)
denominator to get
integers. Department of Chemistry, University College London. (n.d.). Miller example [Digital image].
Retrieved January 28, 2019, from http://pd.chem.ucl.ac.uk/pdnn/diff1/miller.gif
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Practical Uses Crystalline Silicon. [Digital

image]. Retrieved January 28,
2019 from www.iue.tuwien.ac.at

• Crystals are anisotropic, so their

properties depend on the direction in
which they are measured. it is
important to know Miller indices so
that one could produce desired
properties in crystals.
• They describe the periodic structure Planes. [Digital image].
of a crystal. Retrieved January 28, 2019
from http://pd.chem.ucl.ac.uk

• Miller planes are actually a set of

parallel evenly spaced planes which
are extended to exactly fill the entire
crystal; each plane is an equal
distance, d (the inter-planar spacing),
from its neighbouring plane.
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Practical Uses

Miller Faces. [Digital image]. Retrieved January 28,

Crystal CMap. [Digital image]. Retrieved January 28, 2019 from http://pd.chem.ucl.ac.uk 2019 from http://pd.chem.ucl.ac.uk
 34
Section through an Fe-Ni
Practical Uses meteorite showing plates at
60° to each other.

R. W. Hertzberg, Deformation and Fracture
Mechanics of Engineering Materials, 3rd edition.
A scanning electron
micrograph of a single crystal
of cadmium deforming by
dislocation slip on 100 planes,
forming steps on the surface.
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Miller Planes, Bragg’s Law, and Diffraction

Planes. [Digital image]. Retrieved January

28, 2019 from http://pd.chem.ucl.ac.uk
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Miller Planes, Bragg’s Law, and Diffraction

• Max von Laue - “since the wavelengths
of X-rays are comparable to the spacing
between atoms in crystals, interesting
interference effects can be anticipated.”
• W. L. Bragg – “suggested that the
Miller planes act as mirrors”. It reflects
the X-rays and that the condition for
reflection is constructive interference
which depends on (λ), (θ) and (dhkl).
Diffraction of x-rays by planes of atoms. Callister.
Materials Science and Engineering (9th ed.).
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Miller Planes, Bragg’s Law, and Diffraction

Diffraction pattern for powdered lead.

(Courtesy of Wesley L. Holman.). Materials
Science and Engineering (9th ed.).
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Supercell
• The supercell is an artificially
constructed, large, periodically
repeated simulation cell.
• It allows the simulation of non-3D
periodic systems.
• If a crystal structure is described by a
unit cell U, The supercell S of unit
cell U is a cell which describes the
same crystal, but has larger volume 2d supercell example. (Courtesy of Tipton, Wikipedia Commons.)
than cell U. [Digital image]. Retrieved January 28, 2019 from
https://upload.wikimedia.org/wikipedia/commons/thumb/b/b0/2d_s
upercell_example.svg/1280px-2d_supercell_example.svg.png
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Supercell
• The supercell (in software simulation
packages) is a type of algorithm
builder that can expand atoms within
a space group, replicate the unit cell,
and perform simple bonding.
• A supercell surface can then be
simulated further by introducing
impurities, alloys, or voids/vacancies
in the system.
• The supercell approximation is a way
to imply periodicity to disordered
systems while preserving Urea Primitive cell and Super cell. [Digital
“disordered” properties at the local image]. Retrieved January 28, 2019 from
http://www.theochem.unito.it/crystal_tut
level. o/mssc2008_cd/tutorials/geometry
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Supercell
• This new system can now be exported to another program to determine,
through calculations, how these modifications will impact the original surface.

Avogadro Program Supercell. [Digital image]. Retrieved January 29, 2019 from
https://avogadro.cc/docs/building-materials/supercell/
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Supercell
• Supercells can much more accurately
describe non-periodic systems (e.g.
systems with defects, amorphous solids,
liquids, etc.)
• Depending on the software, they can also
be used in periodic, but non-3D systems
– 0D molecules, nanostructures
– 1D quantum wires
– 2D lattice surfaces, graphene

Crystal structure of α-graphdiyne.(a) A unit cell and (b) a 4×4

supercell. (c) A simplified model to mimic the hopping matrix
elements along two carbon triple bonds in α-graphdiyne.
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How to construct a Supercell

• Replicate the crystal unit cell a
sufficiently large number times in x, y, and
z directions
• Introduce the defect (e.g., for a vacancy,
remove one atom)
• Check convergence of properties with
size of supercell by increasing its size
(number of repeat units)
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Okhotnikov, Kiril (2016). Comparisons of programs

performing combinatorial treatments of disorder in crystals..
"Supercell program: a combinatorial structure-generation approach
for the local-level modeling of atomic substitutions and partial
occupancies in crystals” Journal of Cheminformatics.
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References
• Atkins, P., De Paula, J., & Keeler, J. (2018). Atkins' physical chemistry. Oxford university press.

• Britannica, T. E. (2018, February 01). Miller indices. Retrieved from https://www.britannica.com/science/Miller-indices

• Callister, W. D., Jr., & Rethwisch, D. G. (2013). The Structure of Crystalline Solids. In Materials Science and
Engineering (9th ed.).

• Crystal Systems and Space Groups. Retrieved from

https://www.chemistry.mcmaster.ca/~xman/cccw18/files/Crystal_Systems_and_Space_Groups_coloured.pdf

• Introduction and Symmetry Operations. Retrieved from https://www.tulane.edu/~sanelson/eens211/introsymmetry.htm

• Miller Planes. (n.d.). Retrieved from http://pd.chem.ucl.ac.uk/pdnn/diff1/miller.htm

• Seshadri, R. (n.d.). Miller Planes and the Bragg Law. Retrieved January 28, 2019, from
https://www.mrl.ucsb.edu/~seshadri/2004_100A/100A_MillerBragg.pdf.

• Symmetry and Group Theory. Retrieved from https://nptel.ac.in/courses/104106063/Module%201/Lectures%201-

3/Lectures%201-3.pdf

• Symmetry Operations and Symmetry Elements. Retrieved from

https://chem.libretexts.org/Bookshelves/Physical_and_Theoretical_Chemistry_Textbook_Maps/Book%3A_Symmetry_(
Vallance)/02._Symmetry_operations_and_symmetry_elements

• University of Torino Department of Chemistry. (n.d.). SuperCell. Retrieved from http://www.theochem.unito.it/

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Thank you!

End of Presentation