Bi3S4Cl
Alexandria ALEXAlex-ID: agm006100545 · Space group: Cc (#9)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4_1225_spg9
BiSCl Bi2S3
2023-10-06 12:16:00.321513
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006100545).
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 agm006100545
data_agm006100545
_cell_length_a 7.13181
_cell_length_b 8.25072
_cell_length_c 10.22648
_cell_angle_alpha 112.85666
_cell_angle_beta 89.99999
_cell_angle_gamma 115.60686
_cell_volume 489.72906
_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
S1 S 0.28234 0.22088 0.93388 1.00000
S2 S 0.93853 0.22088 0.43388 1.00000
S3 S 0.56021 0.44854 0.64522 1.00000
S4 S 0.88832 0.44854 0.14522 1.00000
S5 S 0.11756 0.62210 0.83306 1.00000
S6 S 0.50455 0.62210 0.33306 1.00000
S7 S 0.03034 0.74603 0.52920 1.00000
S8 S 0.71569 0.74603 0.02920 1.00000
Bi1 Bi 0.67137 0.36877 0.88341 1.00000
Bi2 Bi 0.69739 0.36877 0.38341 1.00000
Bi3 Bi 0.27081 0.57253 0.58895 1.00000
Bi4 Bi 0.30171 0.57253 0.08895 1.00000
Bi5 Bi 0.92308 0.81997 0.79297 1.00000
Bi6 Bi 0.89689 0.81997 0.29297 1.00000
Cl1 Cl 0.64632 0.98094 0.74316 1.00000
Cl2 Cl 0.33461 0.98094 0.24316 1.00000
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