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Space Group

ENCYCLOPEDIA OF
CRYSTALLOGRAPHIC
PROTOTYPES
M. J. Mehl, D. Hicks, C. Toher, O. Levy, R. M. Hanson, G. L. W. Hart, and S. Curtarolo, The AFLOW Library
of Crystallographic Prototypes: Part 1, Comp. Mat. Sci. 136, S1-S828 (2017).
(doi=10.1016/j.commatsci.2017.01.017)

D. Hicks, M. J. Mehl, E. Gossett, C. Toher, O. Levy, R. M. Hanson, G. L. W. Hart, and S. Curtarolo, The
AFLOW Library of Crystallographic Prototypes: Part 2, Comp. Mat. Sci. 161, S1-S1011 (2019).
(doi=10.1016/j.commatsci.2018.10.043)

The Trigonal Crystal System

The trigonal crystal system is defined by a three-fold rotation axis, and can
be generated from the cubic crystal system by stretching the cube along its
diagonal. The symmetry requires the primitive vectors to have the form

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a = b , α = β = π/2, γ = 120∘ . We could take γ = 60∘ , but in that

case the three-fold rotation axis is not obvious from the primitive vectors.
The trigonal system is a limiting case of the simple monoclinic Bravais
lattice, with β = 120∘ . It can also be obtained from the base-centered
–
orthorhombic Bravais lattice with b = √3a. The conventional unit cell is
described by the vectors
–
a √3
A1 = x ^− ^
ay
2 2
–
a √3
A2 = x ^+ ^
ay
2 2
A3 = c ^
z.

There are two Bravais lattices in the trigonal system.

Lattice 10: Hexagonal

Somewhat confusingly, what might be called the simple trigonal Bravais

lattice is known as the hexagonal lattice. It shares the same primitive
vectors, but not point operations, as the hexagonal crystal system. The
primitive vectors are identical to those of the conventional cell,

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–
a √3
a1 = x ^− ^
ay
2 2
–
a √3
a2 = x ^+ ^
ay
2 2
a3 = c ^
z.

The volume of the primitive cell is

–
√3
V =( ) a2 c.
2

The space groups associated with the (trigonal) hexagonal lattice are

143. P3 144. P31 145. P32

¯¯
¯
147. P3 149. P312 150. P321
151. P31 12 152. P31 21 153. P32 12
154. P32 21 156. P3m1 157. P31m
158. P3c1 159. P31c 162. P¯¯
3¯ 1m
163. P¯¯
3¯ 1c 164. P¯¯
3¯ m1 165. P¯¯
3¯ c1

Lattice 11: Rhombohedral

The rhombohedral Bravais lattice has the periodicity of the conventional

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trigonal cell, with the addition of two translation vectors,

2/3A1 + 1/3A2 + 1/3A3 and 1/3A1 + 2/3A2 + 2/3A3 . The
primitive vectors can be taken in the form:
a a c
a1 = ^−
x – ^
y + ^
z
2 (2√3) 3
a c
a2 = – y^+ ^ z
√3 3
a a c
a3 = − x ^− – ^+ ^
y z,
2 √
(2 3) 3

and the volume of the primitive cell is one-third that of the conventional
cell,

2
V =( – ) a c.
2
√3

The vectors above are all of identical length,

−−2−−−−−
c2
|a1 | = |a2 | = |a3 | = √
a
+ ≡ a′ ,
3 9

or, equivalently, a = b = c ≡ a′ , where we designate the common length as a′ to distinguish it from the length of
the first two vectors in the conventional lattice. The vectors also make equal angles with each other

2c2 − 3a2
α = β = γ = cos ( −1
).
2 (c2 + 3a2 )

The above equations provide another definition of the rhombohedral lattice. We can show this by writing the

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primitive vectors in a form that depends only on the common length and separation angle.

⎛ ^
sin α2 x ⎞
⎜ − ( 1 ) sin α y ^ ⎟
a1 = a ′ ⎜
⎜
⎟
⎟
⎜ ⎟
√ 3 2
− − −− −− −− −− −−
⎝ +√ 3 (4 cos 2 − 1) ^
1 2 α
z⎠
–
′
⎛ (2/√3) sin α2 y ^ ⎞
a2 = a − − −− −− −− −− −−
⎝ +√ 13 (4 cos2 α2 − 1) ^
z⎠

⎛ ^
− sin α2 x ⎞
⎜ − ( 1 ) sin α y ^ ⎟
a3 = a ′ ⎜
⎜
⎟.
⎟
⎜ ⎟
√3 2
− − −− −−− −− −− −
⎝ +√ 3 (4 cos 2 − 1) ^
1 2 α
z⎠

An alternative orientation is given by Setyawan and Curtarolo who only give the primitive vectors in this (a′ , α)
setting. The primitive vectors used for their rhombohedral cell di�er from the equations above only by the
orientation of the vectors relative to the Cartesian axes. Their choice is simpler for computational purposes, but does
not show the relationship between the (a, c) and (a′ , α) variants.

We can define the rhombohedral lattice in two ways: as a trigonal lattice with additional translational vectors, or as a
“simple” lattice with primitive vectors of equal length making equal angles with one another. The International
Tables address this ambiguity by listing atomic positions for the rhombohedral lattice in a “hexagonal setting,” where
all coordinates are referenced to the conventional cell, and in a “rhombohedral setting,” where the coordinates are
referenced to rhombohedral lattice. To further confuse matters, the unit cell's dimensions might be reported in
terms of (a, c) or in terms of (a′ , α). An article might say that there were N atoms in the rhombohedral cell, or 3N
atoms in the conventional cell. One has to pay attention to the context. In the database, we will report the lattice

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parameters of the system by giving a and c , since that is the usual crystallographic practice. However, we will record
atomic positions using the rhombohedral primitive vectors, since computer calculations work best with the smallest
number of atoms needed to describe the system.

The space groups associated with the rhombohedral lattice are

¯¯
¯
146. R3 148. R3 155. R32
160. R3m 161. R3c 166. R¯¯
3¯ m
167. R¯¯
3¯ c

If you are using this library, please cite:

M. J. Mehl, D. Hicks, C. Toher, O. Levy, R. M. Hanson, G. L. W. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes:
Part 1, Comp. Mat. Sci. 136, S1-S828 (2017). (doi=10.1016/j.commatsci.2017.01.017)

D. Hicks, M. J. Mehl, E. Gossett, C. Toher, O. Levy, R. M. Hanson, G. L. W. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic
Prototypes: Part 2, Comp. Mat. Sci. 161, S1-S1011 (2019). (doi=10.1016/j.commatsci.2018.10.043)

Return to the AFLOW Encyclopedia of Crystallographic Prototypes Home Page

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