CsV₆Sb₆

Unit cell

Lattice constants

a = 5.558 Å, b = 5.558 Å, c = 35.165 Å; α = 90.00°, β = 90.00°, γ = 120.00°

Cell volume

940.6 ų

Atoms in the conventional cell

39 (Cs 3, Sb 18, V 18)

Formula units Z

3

Pearson symbol

hR13 — hexagonal / trigonal, rhombohedral lattice, 13 atoms per conventional cell

Symmetry operations

36 per cell

Crystallographic sites

The multiplicity and the Wyckoff letter say how many copies of the site the group makes in one cell and on which kind of symmetry element the site sits; the 39 atoms drawn above are these sites multiplied by all 36 operations. Press Wyckoff under Colour to see the sites, and tick a symmetry element on the left to see which atoms lie on it.

How to read the label

AB6C6_hR13_166_a_3c_h-001: the stoichiometry comes first (A, B, C… are the elements in alphabetical order of their site labels), then the Pearson symbol hR13, then the space-group number 166, then the Wyckoff letters occupied by each element in turn (Cs: 3a; Sb: 6c; Sb: 6c; Sb: 6c; V: 18h). Two structures with the same label are the same arrangement with different cell parameters or coordinates.

Source

Coordinates and cell from the AFLOW Encyclopedia of Crystallographic Prototypes, entry AB6C6_hR13_166_a_3c_h-001 (M. J. Mehl et al., Comput. Mater. Sci. 136, S1 (2017); D. Hicks et al., ibid. 161, S1 (2019) and 199, 110450 (2021); S. Eckert et al., ibid. 240, 112988 (2024)). Symmetry elements, Wyckoff assignment and the diagram are computed on this page from the group operations.