Room Temperature Perovskite CH₃NH₃PbBr₃ Br₃CH₆NPb

Unit cell

Lattice constants

a = 5.926 Å, b = 5.926 Å, c = 5.926 Å; α = 90.00°, β = 90.00°, γ = 90.00°

Cell volume

208.1 ų

Atoms in the conventional cell

172 (Pb 1, Br 3, C 12, N 12, H 144)

Formula units Z

1

Pearson symbol

cP172 — cubic, primitive lattice, 172 atoms per conventional cell

Symmetry operations

48 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 172 atoms drawn above are these sites multiplied by all 48 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

A3B12C144D12E_cP172_221_c_i_2k2n_i_b-001: the stoichiometry comes first (A, B, C… are the elements in alphabetical order of their site labels), then the Pearson symbol cP172, then the space-group number 221, then the Wyckoff letters occupied by each element in turn (Pb: 1b; Br: 3c; C: 12i; N: 12i; H: 24k; H: 24k; H: 48n; H: 48n). Two structures with the same label are the same arrangement with different cell parameters or coordinates.

Note: RT-Perovskite.

Source

Coordinates and cell from the AFLOW Encyclopedia of Crystallographic Prototypes, entry A3B12C144D12E_cP172_221_c_i_2k2n_i_b-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.