BiPb2S2Br3
Alexandria ALEXAlex-ID: agm007042452 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D3_82_spg63
PbBr2 PbS Bi2S3
2023-12-25 22:34:52.160133
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007042452).
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
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm007042452
data_agm007042452
_cell_length_a 4.32342
_cell_length_b 15.44000
_cell_length_c 17.17028
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1146.17879
_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
Pb1 Pb 0.00000 0.14425 0.51734 1.00000
Pb2 Pb 0.00000 0.85575 0.01734 1.00000
Pb3 Pb 0.50000 0.64425 0.51734 1.00000
Pb4 Pb 0.50000 0.35575 0.01734 1.00000
Pb5 Pb 0.00000 0.14693 0.92186 1.00000
Pb6 Pb 0.00000 0.85307 0.42186 1.00000
Pb7 Pb 0.50000 0.64693 0.92186 1.00000
Pb8 Pb 0.50000 0.35307 0.42186 1.00000
S1 S 0.00000 0.24063 0.37981 1.00000
S2 S 0.00000 0.75937 0.87981 1.00000
S3 S 0.50000 0.74063 0.37981 1.00000
S4 S 0.50000 0.25937 0.87981 1.00000
S5 S 0.00000 0.24322 0.05968 1.00000
S6 S 0.00000 0.75678 0.55968 1.00000
S7 S 0.50000 0.74322 0.05968 1.00000
S8 S 0.50000 0.25678 0.55968 1.00000
Bi1 Bi 0.00000 0.22074 0.21932 1.00000
Bi2 Bi 0.00000 0.77926 0.71932 1.00000
Bi3 Bi 0.50000 0.72074 0.21932 1.00000
Bi4 Bi 0.50000 0.27926 0.71932 1.00000
Br1 Br 0.00000 0.14356 0.72028 1.00000
Br2 Br 0.00000 0.85644 0.22028 1.00000
Br3 Br 0.50000 0.64356 0.72028 1.00000
Br4 Br 0.50000 0.35644 0.22028 1.00000
Br5 Br 0.00000 0.40514 0.71830 1.00000
Br6 Br 0.00000 0.59486 0.21830 1.00000
Br7 Br 0.50000 0.90514 0.71830 1.00000
Br8 Br 0.50000 0.09486 0.21830 1.00000
Br9 Br 0.00000 0.49962 0.46798 1.00000
Br10 Br 0.00000 0.50038 0.96798 1.00000
Br11 Br 0.50000 0.99962 0.46798 1.00000
Br12 Br 0.50000 0.00038 0.96798 1.00000
