SnPbSeBr2
Alexandria ALEXAlex-ID: agm005014668 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2_1597_spg63
PbBr2 SnSe
2022-07-05 03:06:33.695144
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005014668).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
3D Crystal Structure Rendering
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# CIF generated by HEAS from Alexandria entry agm005014668
data_agm005014668
_cell_length_a 4.30503
_cell_length_b 7.36555
_cell_length_c 10.85981
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 106.99215
_cell_volume 329.31969
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn1 Sn 0.00000 0.00000 0.50000 1.00000
Sn2 Sn 0.00000 0.00000 0.00000 1.00000
Pb1 Pb 0.28503 0.57005 0.75000 1.00000
Pb2 Pb 0.71497 0.42995 0.25000 1.00000
Se1 Se 0.91867 0.83733 0.75000 1.00000
Se2 Se 0.08133 0.16267 0.25000 1.00000
Br1 Br 0.64548 0.29095 0.55760 1.00000
Br2 Br 0.35452 0.70905 0.44240 1.00000
Br3 Br 0.35452 0.70905 0.05760 1.00000
Br4 Br 0.64548 0.29095 0.94240 1.00000
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