Predicted Li₂MgH₁₆ 300 GPa H₁₆Li₂Mg

Unit cell

Lattice constants

a = 2.796 Å, b = 2.796 Å, c = 5.313 Å; α = 90.00°, β = 90.00°, γ = 120.00°

Cell volume

36.0 ų

Atoms in the conventional cell

19 (Mg 1, H 16, Li 2)

Formula units Z

1

Pearson symbol

hP19 — hexagonal / trigonal, primitive lattice, 19 atoms per conventional cell

Symmetry operations

12 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 19 atoms drawn above are these sites multiplied by all 12 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

A16B2C_hP19_164_2d2i_d_a-001: the stoichiometry comes first (A, B, C… are the elements in alphabetical order of their site labels), then the Pearson symbol hP19, then the space-group number 164, then the Wyckoff letters occupied by each element in turn (Mg: 1a; H: 2d; H: 2d; Li: 2d; H: 6i; H: 6i). Two structures with the same label are the same arrangement with different cell parameters or coordinates.

Note: Predicted, 300 GPa.

Source

Coordinates and cell from the AFLOW Encyclopedia of Crystallographic Prototypes, entry A16B2C_hP19_164_2d2i_d_a-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.