Ca(BiS2)3
Alexandria ALEXAlex-ID: agm006018089 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_57_spg146
BiS12 Bi2S3 CaS
2023-09-22 08:01:20
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006018089).
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 agm006018089
data_agm006018089
_cell_length_a 7.10931
_cell_length_b 7.10931
_cell_length_c 7.51118
_cell_angle_alpha 61.75461
_cell_angle_beta 61.75461
_cell_angle_gamma 60.00001
_cell_volume 275.34092
_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 0.85439 0.85439 0.43682 1.00000
Bi1 Bi 0.34719 0.34719 0.95844 1.00000
Bi2 Bi 0.65240 0.65240 0.04280 1.00000
Bi3 Bi 0.14802 0.14802 0.55595 1.00000
S1 S 0.95037 0.53827 0.25327 1.00000
S2 S 0.25809 0.95037 0.25327 1.00000
S3 S 0.53827 0.25809 0.25327 1.00000
S4 S 0.05018 0.45321 0.74873 1.00000
S5 S 0.74789 0.05018 0.74873 1.00000
S6 S 0.45321 0.74789 0.74873 1.00000
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