High Pressure Phase III CH₃NH₃PbBr₃ Br₃CH₆NPb

Unit cell

Lattice constants

a = 11.515 Å, b = 15.496 Å, c = 8.183 Å; α = 90.00°, β = 90.00°, γ = 90.00°

Cell volume

1460.2 ų

Atoms in the conventional cell

144 (Br 24, C 8, N 8, H 96, Pb 8)

Formula units Z

8

Pearson symbol

mP138 — monoclinic, primitive lattice, 138 atoms per conventional cell

Symmetry operations

4 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 144 atoms drawn above are these sites multiplied by all 4 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

A3BC12DE_oP144_31_4a4b_4a_24b_4a_2b-001: the stoichiometry comes first (A, B, C… are the elements in alphabetical order of their site labels), then the Pearson symbol mP138, then the space-group number 31, then the Wyckoff letters occupied by each element in turn (Br: 2a; Br: 2a; Br: 2a; Br: 2a; C: 2a; C: 2a; C: 2a; C: 2a; N: 2a; N: 2a; N: 2a; N: 2a; Br: 4b; Br: 4b; Br: 4b; Br: 4b; H: 4b; H: 4b; H: 4b; H: 4b; H: 4b; H: 4b; H: 4b; H: 4b; H: 4b; H: 4b; H: 4b; H: 4b; H: 4b; H: 4b; H: 4b; H: 4b; H: 4b; H: 4b; H: 4b; H: 4b; H: 4b; H: 4b; H: 4b; H: 4b; Pb: 4b; Pb: 4b). Two structures with the same label are the same arrangement with different cell parameters or coordinates.

Note: HP-Phase III.

Source

Coordinates and cell from the AFLOW Encyclopedia of Crystallographic Prototypes, entry A3BC12DE_oP144_31_4a4b_4a_24b_4a_2b-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.