CaBiS2Br
Alexandria ALEXAlex-ID: agm005010342 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2_1939_spg11
Bi2S3 CaBr2 CaS
2022-08-04 22:02:26.773291
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005010342).
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 agm005010342
data_agm005010342
_cell_length_a 5.48218
_cell_length_b 6.41923
_cell_length_c 8.91539
_cell_angle_alpha 103.68998
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 304.83135
_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
Ca1 Ca 0.25000 0.63307 0.87824 1.00000
Ca2 Ca 0.75000 0.36693 0.12176 1.00000
Bi1 Bi 0.25000 0.70361 0.41572 1.00000
Bi2 Bi 0.75000 0.29639 0.58428 1.00000
S1 S 0.75000 0.60639 0.43970 1.00000
S2 S 0.25000 0.39361 0.56030 1.00000
S3 S 0.75000 0.53976 0.85864 1.00000
S4 S 0.25000 0.46024 0.14136 1.00000
Br1 Br 0.25000 0.02470 0.78166 1.00000
Br2 Br 0.75000 0.97530 0.21834 1.00000
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