ESTEEM Academic Journal

Vol. 17, March 2021, 77-84

The Cayley Graphs of Crystallographic Point Groups

Under Hexagonal Crystal System
Mohd Halimi bin Ab Hamid*
Faculty of Computer and Mathematical Sciences, University Teknologi MARA, Cawangan Johor, Segamat,
85000, Johor
*corresponding author: [email protected]

ARTICLE HISTORY ABSTRACT

Received In chemistry, point groups are used to describe the molecular symmetries of
8 February 2021 a molecule. Meanwhile, a crystallographic point group is a set of point group
that holds at least one point in a fixed position and have some restriction on
Accepted the rotational symmetries. In this research, the application of graph theory
19 March 2021 and group theory on the symmetry study of molecules is presented in which
the Cayley graph of crystallographic point groups under the hexagonal
Available online crystal system is determined. The generators are also computed for groups
31 March 2021 𝐶3ℎ , 𝐶6 , 𝐶6ℎ , 𝐷3ℎ , 𝐶6𝑣 , 𝐷6 and 𝐷6ℎ and then used to determine the Cayley
graph, which is a directed graph representing the group in terms of the
generating sets. This research shows that isomorphic crystallographic point
groups produce a similar structure to the Cayley graph but different in
labelling.

Keywords: Cayley graph; crystallographic point group; hexagonal crystal

system; symmetry; generating set.

1. INTRODUCTION

Symmetry has been widely studied in chemical structure and its relation to mathematics. The
symmetry of a molecule is described in terms of symmetry elements by the presence of
symmetry operations. A symmetry operation is a geometrical transformation or operation,
which turns a molecule into an indistinguishable version of itself where it looks the same or
there is no difference in the appearance of a molecule before and after performing the
operations.

From a chemical perspective, molecules can be highly symmetrical or not symmetrical at all.
The fundamental symmetry elements and symmetry operations are important in deciding the
symmetry classification of different molecules and it is known as the point groups. Mbah et al.
have determined the character table of the point group 𝐶3𝑣 by using matrix representation of the
symmetry elements and the orthogonality theorem [1]. The combinations of symmetry
operations on a point group would lead to the generation of the other group members.
Meanwhile, crystallographic point groups are the product after some restrictions and limitations
on the rotational symmetry imposed on point groups.

From the perspective of graph theory, the crystallographic point groups can be presented as
Cayley graphs in which consists of a finite number of vertices and edges depending on the
choice of the generators. Banaru in 2019 presented the Cayley graphs of the crystallographic
groups, which were constructed based on the minimal number of generators [2]. Then, studies
on the eigenvalue of Cayley graphs for some symmetric and alternating groups have been

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discussed by Johannes et al. [3]. In the same year, Zulkarnain et al. had presented the Cayley
graph for the non-abelian tensor square of group 𝑆3 [4]. The concept of the Cayley graph is
used in this paper to geometrically describe the algebraic structure of some crystallographic
point groups. The interest of this research is to determine the Cayley graphs of seven
crystallographic point groups under the hexagonal crystal systems.

2. LITERATURE REVIEW

This section presents some definitions and preliminary results, which will be used later to
determine the Cayley graph of crystallographic point groups under the hexagonal crystal
systems. First, the definition of point groups is discussed.

2.1 Point Group

A point group is a set of symmetry elements with a shape or form that moves through a single
point in space, whereas a symmetry element is a geometrical entity such as a line, a plane, or a
point where one or more symmetry operation can take place [5]. A symmetry operation is an
operation in which leaves an object looking the same or there is no difference in the appearance
of a molecule before and after performing the operations. Figure 1 shows how the symmetry
operation of 𝐶3 , a rotation of 120° acts on Tetrachloroplatinate (K2PtCl4) molecule which result
in an indistinguishable structure of molecule after the operation.

Figure 1: Symmetry operation of 𝐶3 on K2PtCl4 molecule

In this research, the Schoenflies notation is employed to describe the symmetry operation of
molecules as stated in Table 1.
Table 1: The symmetry operations and Schoendlies notations

Symmetry Schoenflies Operation

Operation Notation
Identity 𝐸 Represent a rotation of 360°
2𝜋
Proper rotation 𝐶𝑛 Proper rotation of and 𝑛 is the 𝑛-fold rotation axis.
𝑛
Reflection in the 𝜎𝑣 Reflection in the vertical pane that contains the axis
vertical plane of symmetry
Reflection in the 𝜎ℎ Reflection in the horizontal plane which is
horizontal plane perpendicular to the principal axis
Reflection in the 𝜎𝑑 Reflection in the diagonal plane that bisects the angle
diagonal plane between two vertical planes
Inversion 𝐼 Inversion at the central point

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2𝜋
Improper rotation 𝑆𝑛 Proper rotation of and the resulting configuration
𝑛
is reflected in a horizontal plane.

The following definition discusses the subdivision of point group, namely crystallographic
point groups.

2.2 Crystallographic Point Group

Point groups can be divided into crystallographic point groups and non-crystallographic point
groups. In three dimensions, there are 32 crystallographic point groups. Crystallographic point
groups can be defined in a finite number of point groups because limitations in rotation and roto
inversion are imposed on the internal structure of the crystal in which only certain symmetry
elements can occur [6].

Under crystal systems, crystallographic point groups can be divided into seven crystal system
with the crystal system being determined by the order of the principal rotation or inversion axis
present [7]. For a point group with one principal axis, it belongs to the triclinic, monoclinic,
trigonal, tetragonal, or hexagonal crystal system. Meanwhile, orthorhombic and cubic crystal
systems have three twofold axes and four threefold axes, respectively.

This research is restricted to crystallographic point groups under the hexagonal crystal systems,
which are 𝐶3ℎ , 𝐶6 , 𝐶6ℎ , 𝐷3ℎ , 𝐶6𝑣 , 𝐷6 and 𝐷6ℎ . The knowledge of the Cayley graph and
crystallographic point groups under the hexagonal crystal system will contribute a lot in
understanding and solving the structural problems of a molecule. Previously, Blatov proposes
a method for the classification of crystal structures of the chemical compound based on the
representation of their graphs [8]. Hence, the characteristic of the hexagonal crystal system
which displays a distinguished arrangement that can fill up space is studied in form of the
Cayley graph in this research.

The following definitions discuss some fundamental concepts of graph theory that are used
throughout this paper.

2.3 Graph

A graph Γ is an ordered pair of disjoint sets (𝑉(Γ), 𝐸(Γ)) such that E is a subset of the set V of
unordered pairs where 𝑉(Γ) is the set of vertices and 𝐸(Γ) is the set of edges [9].

2.4 Isomorphic Graph

Two graphs G and H are isomorphic if H can be obtained from G by relabelling the vertices;
that is, if there is a one-to-one correspondence between the vertices of G and those of H, the
number of edges joining any pair of vertices in G is equal to the number of edges joining the
corresponding pair of vertices in H [10].

2.5 Cayley Graph

For each generating set of set S of a finite group G, there is a directed graph representing the
group in terms of the generators in S and is referred to as the Cayley graph. Generating set is a

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subset of a group G that can be expressed as a finite composition of the members of G under
the group operation [11].

A different choice for the generating set produces a different Cayley graph. However, the
number of edges and vertices is preserved despite changes in the generating set used.

In the following section, a discussion on the method used to determine the generator of certain
crystallographic point groups is presented.

3. METHODOLOGY

In this section, the generating sets of generators for all the crystallographic point groups under
the hexagonal crystal class are determined. It has been shown that the crystallographic point
group 𝐶3ℎ is isomorphic to the crystallographic point group 𝐶6 , whereas crystallographic point
groups 𝐷3ℎ , 𝐶6𝑣 , and 𝐷6 are isomorphic to each other [12].

Generally, crystallographic point groups are classified into eight types that are, 𝐶𝑛 , 𝑆𝑛 , 𝐶𝑛𝑣 , 𝐶𝑛ℎ ,
𝐷𝑛𝑑 , 𝐷𝑛ℎ , 𝑇𝑑 , and 𝑂ℎ to analyse their generators in detail. Under the hexagonal crystal system,
only 𝐶𝑛 , 𝐶𝑛ℎ , 𝐶𝑛𝑣 , 𝐷𝑛 , and 𝐷𝑛ℎ types are involved and discussed in this research.

For instance, the crystallographic point groups 𝐷𝑛ℎ have the symmetry elements of 𝐸, 𝐶𝑛 , 𝐶2 , 𝜎ℎ
and other 𝜎 plane. Every crystallographic point group under 𝐷𝑛ℎ is generated by 𝐶𝑛 and by
multiplying 𝐶𝑛 with 𝜎ℎ , which is equal to 𝑆𝑛 . Under the hexagonal crystal system, the
crystallographic point group 𝐷3ℎ = {𝐸, 𝐶3 , 𝐶32 , 𝐶2𝐴 , 𝐶2𝐵 , 𝐶2𝐶 , 𝑆3 , 𝑆35 , 𝜎ℎ , 𝜎𝑣𝐴 , 𝜎𝑣𝐵 , 𝜎𝑣𝐶 } can be
generated by symmetry operations 𝑆3 and 𝐶2𝐴 . The calculation for 𝐷3ℎ is shown as follows:

(𝑆3 )(𝑆3 )(𝑆3 )(𝑆3 )(𝑆3 )(𝑆3 ) ≡ 𝐸,

(𝑆3 )(𝑆3 ) ≡ 𝐶32 ,

(𝑆3 )(𝐶2𝐴 ) ≡ 𝜎𝑣𝐵 ,

(𝐶2𝐴 )(𝑆3 ) ≡ 𝜎𝑣𝐶 ,

(𝑆3 )(𝑆3 )(𝑆3 ) ≡ 𝜎ℎ ,

(𝐶2𝐴 )(𝑆3 )(𝑆3 ) ≡ 𝐶2𝐶 ,

(𝑆3 )(𝑆3 )(𝑆3 )(𝑆3 ) ≡ 𝐶3 ,

(𝐶2𝐴 )(𝑆3 )(𝑆3 )(𝑆3 ) ≡ 𝜎𝑣𝐴 ,

(𝑆3 )(𝑆3 )(𝑆3 )(𝑆3 )(𝑆3 ) ≡ 𝑆35 ,

(𝐶2𝐴 )(𝑆3 )(𝑆3 )(𝑆3 )(𝑆3 ) ≡ 𝐶2𝐵 .

In visualising the Cayley graph, arrows in the edges are used to indicate the permutations of the
elements with the generator. The arrows depict how the generator act on the elements or indicate
the right-multiplication of the elements with the generators. If the group is generated by more

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than one generating set, then sets of a different number of arrows are used for each generator.
Both-sided arrows indicate that the operation is commutative.

By referring to Section 2.5 and the generators obtained, the Cayley graph of the crystallographic
point group 𝐷3ℎ is determined. The result of successive multiplication of the generators defines
the vertices and structure of the graph as shown in Figure 2.

Figure 3: Cayley graph of the crystallographic point group 𝐷3ℎ

Table 2 summarised the generators obtained for the crystallographic point groups under the
hexagonal crystal system.
Table 2: The generators of the crystallographic point groups under the hexagonal crystal system

Crystallographic
Elements Generators
Point Group
𝐶3ℎ 𝐸, 𝐶3 , 𝐶32 , 𝑆3 , 𝑆35 , 𝜎ℎ 𝑆3
𝐶6 𝐸, 𝐶2 , 𝐶3 , 𝐶32 , 𝐶6 , 𝐶65 𝐶6
𝐶6ℎ 𝐸, 𝐶2 , 𝐶3 , 𝐶6 , 𝐶32 , 𝐶65 , 𝑆3 , 𝑆35 , 𝑆6 , 𝑆65 , 𝐼, 𝜎ℎ 𝐶6 , 𝜎ℎ
𝐷3ℎ 𝐸, 𝐶3 , 𝐶32 , 𝐶2𝐴 , 𝐶2𝐵 , 𝐶2𝐶 , 𝑆3 , 𝑆35 , 𝜎ℎ , 𝜎𝑣𝐴 , 𝜎𝑣𝐵 , 𝜎𝑣𝐶 𝑆3 , 𝐶2𝐴
𝐶6𝑣 𝐸, 𝐶2 , 𝐶3 , 𝐶32 , 𝐶65 , 𝐶6 , 𝜎𝑣𝐴 , 𝜎𝑣𝐵 , 𝜎𝑣𝐶 , 𝜎𝑑𝐴 , 𝜎𝑑𝐵 , 𝜎𝑑𝐶 𝐶6 , 𝜎𝑣𝐴
𝐷6 𝐸, 𝐶2 , 𝐶3 , 𝐶32 , 𝐶65 , 𝐶6 , 𝐶2𝐴 , 𝐶2𝐵 , 𝐶2𝐶 , 𝐶2𝐴′ , 𝐶2𝐵′ , 𝐶2𝐶′ 𝐶6 , 𝐶2𝐴
′ ′ ′
𝐷6ℎ 𝐸, 𝐶3 , 𝐶32 , 𝐶2 , 𝐶6 , 𝐶65 , 𝐶2𝐴 , 𝐶2𝐵 , 𝐶2𝐶 , 𝐶2𝐴 , 𝐶2𝐵 , 𝐶2𝐶 , 𝐶6 , 𝐶2𝐴 , 𝜎ℎ
𝑆3 , 𝑆35 , 𝑆6 , 𝑆65 , 𝐼, 𝜎ℎ , 𝜎𝑣𝐴 , 𝜎𝑣𝐵 , 𝜎𝑣𝐶 , 𝜎𝑑𝐴 , 𝜎𝑑𝐵 , 𝜎𝑑𝐶

In the next section, the results for the Cayley graph of crystallographic point groups of the
hexagonal crystal system are discussed.

4. RESULTS AND DISCUSSION

In this research, the generators of certain crystallographic point groups are determined. Then,
Cayley graphs are constructed based on the generators. As stated before, a different choice for
the generating set will produce a different Cayley graph. Nevertheless, the number of edges and
vertices are preserved despite changes in the generating set used. It is shown in [13] that
isomorphic groups will generate the same structure of the graph, but it is different in labelling.

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Hence, this paper will only present the Cayley graphs of 𝐶6 , 𝐷3ℎ , 𝐶6ℎ , and 𝐷6ℎ since 𝐶6 is
isomorphic with 𝐶3ℎ and 𝐷3ℎ is isomorphic with 𝐶6𝑣 and 𝐷6 .

First, the Cayley graph of 𝐶6 is presented in Figure 3. Group 𝐶6 can be generated by the element
𝐶6 . Here, the single arrows represent the generator 𝐶6 .

Figure 3: Cayley graph of the crystallographic point group 𝐶6

The Cayley graph of the crystallographic point group 𝐶3ℎ is the same as the one presented in
Figure 3, where the single arrow represents the generator 𝑆3 . The elements of the
crystallographic point group 𝐶3ℎ corresponding to the nodes of 𝐶6 are listed in Table 3.

Table 3: The nodes and elements of the crystallographic point group 𝐶3ℎ

Nodes of 𝐶6 Elements of 𝐶3ℎ

𝐸 𝐸
𝐶6 𝑆3
𝐶3 𝐶3
𝐶2 𝜎ℎ
𝐶23 𝐶23
𝐶55 𝑆35
Next, consider the crystallographic point group 𝐶6𝑣 and 𝐷6 . The Cayley graphs of the
crystallographic 𝐶6𝑣 and 𝐷6 are the same as the one presented in Figure 2, where the single
arrow represents the generator 𝐶6 , whereas the double arrows represent the generator 𝜎𝑣𝐴 for
both groups. The elements of crystallographic point groups 𝐶6𝑣 and 𝐷6 corresponding to the
nodes of 𝐷3ℎ are listed in Table 4.

Table 4: The nodes and elements of the crystallographic point group 𝐶3ℎ

Nodes of 𝐷3ℎ Elements of 𝐶6𝑣 Elements of 𝐷6

𝐸 𝐸 𝐸
𝑆3 𝐶6 𝐶6
𝐶32 𝐶3 𝐶3
𝜎ℎ 𝐶2 𝐶2
𝐶3 𝐶32 𝐶32
𝑆35 𝜎𝑑𝐶 𝐶65
𝐶2𝐴 𝜎𝑣𝐴 𝐶2𝐴
𝜎𝑣𝐵 𝐶65 𝐶2𝐶′
𝐶2𝐶 𝜎𝑣𝐵 𝐶2𝐵

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𝜎𝑣𝐴 𝜎𝑑𝐴 𝐶2𝐴′

𝐶2𝐵 𝜎𝑣𝐶 𝐶2𝐶
𝜎𝑣𝐶 𝜎𝑑𝐵 𝐶2𝐵′
Next, the crystallographic point groups 𝐶6ℎ can be generated by the elements 𝐶6 and 𝜎ℎ . The
Cayley graph of 𝐶6ℎ is represented in Figure 4. Here, the single arrow represents the generator
𝐶6 , whereas the double arrows represent the generator 𝜎ℎ .

Figure 4: Cayley graph of the crystallographic point group 𝐶6ℎ

Lastly, the crystallographic point group 𝐷6ℎ can be generated by the elements 𝐶6 , 𝐶2𝐴 and 𝜎ℎ .
The Cayley graph of 𝐷6ℎ is presented in Figure 5. Here, the single arrow represents the
generator 𝐶6 , whereas the double and triple arrows represent the generator 𝐶2𝐴 and 𝜎ℎ ,
respectively.

Figure 5: Cayley graph of the crystallographic point group 𝐷6ℎ

It can be seen that the Cayley graphs reflect the crystal arrangement of the crystallographic
point groups which obey the restriction and limitation imposed by the internal structure of the
crystal. Each Cayley graph of the crystallographic point group under a hexagonal crystal system
displays a unique motif or arrangement where it can fill the space if the repetitions of such
motive or arrangement are carried out. This further substantiates the property of
crystallographic point groups under the hexagonal crystal system, which has one principal axis

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of order six. Besides, the results also validate that isomorphic groups generate the same Cayley
graph with different labelling of vertices. The similarities include the number of edges and
vertices as well as the commutativity of operations on certain generators.

5. CONCLUSION

This paper employs the algebraic concepts in group theory and graph theory on the
crystallographic point group in chemistry. The Cayley graphs of the crystallographic point
groups are determined for the hexagonal crystal system which are 𝐶3ℎ , 𝐶6 , 𝐶6ℎ , 𝐷3ℎ , 𝐶6𝑣 , 𝐷6 ,
and 𝐷6ℎ . The Cayley graphs for the isomorphic groups are found to be similar in structure,
having the same number of edges and vertices but different in labelling. This research can be
extended to find the Cayley graph for other crystal systems, such as tetragonal, trigonal, and
cubic crystal system. Besides, different concepts such as rough approximations and rough edges
of the Cayley graph can be studied in this group to analyse their connectivity and graph
structure.

ACKNOWLEDGEMENTS

The authors would like to thank the Faculty of Computer and Mathematical Sciences, UiTM
Segamat for supporting the research work. Also, a heartfelt thanks to family and friends for
their everlasting help and support.

REFERENCES

[1] Mbah M. A., Achaku D. T., and P.V. A., "On the character and conjugacy classes of C(3v),”
International Journal of Science and Research, vol. 5, pp. 2319-2322, 2016.
[2] Banaru A. M., "Minimal Cayley graphs of crystallographic groups," Crystallography Report,
vol. 64, no. 6, pp. 847-850, 2019.
[3] Siemons J., and Zalesski A., "On the second largest eigenvalue of some Cayley graphs of the
symmetric group," Current Issues in Combinatoric Mathematics, vol. 2, pp. 110-114, 2020.
[4] Zulkarnain A., Sarmin N. H., Hassim H. I. and Erfanian A., "Cayley graph for the non-abelian
tensor square of some finite groups " Southeast Asian Bulletin of Mathematics, vol. 44, no. 6,
2020.
[5] Burns G., Introduction to Group Theory with Applications: Material Science and Technology.
Yorktown, New York, Academic Press, 1997.
[6] Ferraro J. R. and Ziomek J. S., Introductory Group Theory and Its Application to Molecular
Structure, Plenum Press, New York, 1995.
[7] Hahn T., Klapper H., Muller U., and Aroyo M. I., "Point group and crystal classes" International
Tables for Crystallography, pp. 720-776, 2006.
[8] Blatov V. A., "Search for isotypism in crytsal structure by means of the graph thory, Minimal
Cayley graphs of crystallographic groups," Acta Crytsallographica, vol.56, no. 2, pp. 178-188,
2000.
[9] Bondy J. A. and Murty U. S. R., Graph Theory, London, Springer-Verlag, 2008.
[10] Wilson R. J. and Watkins J. J., Graphs: An Introductory Approach, New York, Springer Science
and Business Media, 2003.
[11] Fraleigh J. B., A First Course in Abstract Algebra. USA: Brooks Cole, 2010.
[12] Littlewood D. E., The Theory of Group Characters and Matrix Representations of Groups,
American Mathematical Soc., 1977.

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[13] Li, C. H. And Conder M.,"On isomorphisms of finite Cayley graphs," European Journal of
Combinatorics., vol. 9, pp. 911-919, 1998.

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