CuBiS2
Alexandria ALEXAlex-ID: agm002181557 · Space group: Fdd2 (#43)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_177_spg43
Cu3S2 Bi2S3 Cu
2018-06-01 08:07:10
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002181557).
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 agm002181557
data_agm002181557
_cell_length_a 6.29684
_cell_length_b 6.30081
_cell_length_c 6.14031
_cell_angle_alpha 112.31732
_cell_angle_beta 112.28950
_cell_angle_gamma 105.06959
_cell_volume 183.83950
_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 0.97312 0.57064 0.06798 1.00000
S2 S 0.42538 0.02326 0.93125 1.00000
S3 S 0.24345 0.34145 0.56777 1.00000
S4 S 0.65457 0.75216 0.43101 1.00000
Bi1 Bi 0.02841 0.96692 0.99941 1.00000
Bi2 Bi 0.77835 0.21699 0.49953 1.00000
Cu1 Cu 0.31273 0.68341 0.49976 1.00000
Cu2 Cu 0.56253 0.43318 0.99898 1.00000
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