α-CuCrP₂S₆ CrCuP₂S₆

Unit cell

Lattice constants

a = 5.935 Å, b = 10.282 Å, c = 13.368 Å; α = 90.00°, β = 106.78°, γ = 90.00°

Cell volume

781.0 ų

Atoms in the conventional cell

40 (Cr 4, Cu 4, P 8, S 24)

Formula units Z

4

Pearson symbol

mP40 — monoclinic, primitive lattice, 40 atoms per conventional cell

Symmetry operations

2 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 40 atoms drawn above are these sites multiplied by all 2 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

ABC2D6_mP40_7_2a_2a_4a_12a-001: the stoichiometry comes first (A, B, C… are the elements in alphabetical order of their site labels), then the Pearson symbol mP40, then the space-group number 7, then the Wyckoff letters occupied by each element in turn (Cr: 2a; Cr: 2a; Cu: 2a; Cu: 2a; P: 2a; P: 2a; P: 2a; P: 2a; S: 2a; S: 2a; S: 2a; S: 2a; S: 2a; S: 2a; S: 2a; S: 2a; S: 2a; S: 2a; S: 2a; S: 2a). Two structures with the same label are the same arrangement with different cell parameters or coordinates.

Note: \beta-CuCrP₂S₆.

Source

Coordinates and cell from the AFLOW Encyclopedia of Crystallographic Prototypes, entry ABC2D6_mP40_7_2a_2a_4a_12a-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.