InBiS2Br
Alexandria ALEXAlex-ID: agm004998600 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2_1652_spg11
In2S3 BiSBr BiBr3 Bi
2022-08-04 21:12:45.068333
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004998600).
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 agm004998600
data_agm004998600
_cell_length_a 4.15567
_cell_length_b 8.19555
_cell_length_c 11.20585
_cell_angle_alpha 115.24428
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 345.20006
_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
In1 In 0.25000 0.36304 0.57003 1.00000
In2 In 0.75000 0.63696 0.42997 1.00000
Bi1 Bi 0.25000 0.31857 0.04739 1.00000
Bi2 Bi 0.75000 0.68143 0.95261 1.00000
S1 S 0.75000 0.57785 0.64523 1.00000
S2 S 0.25000 0.42215 0.35477 1.00000
S3 S 0.75000 0.56693 0.14550 1.00000
S4 S 0.25000 0.43307 0.85450 1.00000
Br1 Br 0.25000 0.93871 0.12503 1.00000
Br2 Br 0.75000 0.06129 0.87497 1.00000
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