High Pressure Cubic CaH₆

Unit cell

Lattice constants

a = 3.501 Å, b = 3.501 Å, c = 3.501 Å; α = 90.00°, β = 90.00°, γ = 90.00°

Cell volume

42.9 ų

Atoms in the conventional cell

14 (Ca 2, H 12)

Formula units Z

2

Pearson symbol

cI14 — cubic, body-centred lattice, 14 atoms per conventional cell

Symmetry operations

96 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 14 atoms drawn above are these sites multiplied by all 96 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

AB6_cI14_229_a_d-001: the stoichiometry comes first (A, B, C… are the elements in alphabetical order of their site labels), then the Pearson symbol cI14, then the space-group number 229, then the Wyckoff letters occupied by each element in turn (Ca: 2a; H: 12d). Two structures with the same label are the same arrangement with different cell parameters or coordinates.

Other compounds with this structure

YH₆ <!--beginning with an

Note: HP.

Source

Coordinates and cell from the AFLOW Encyclopedia of Crystallographic Prototypes, entry AB6_cI14_229_a_d-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.