La3BiS2
Alexandria ALEXAlex-ID: agm005804433 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_39_spg63
LaBi LaS
2023-08-25 03:42:02.703888
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005804433).
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 agm005804433
data_agm005804433
_cell_length_a 4.58777
_cell_length_b 7.61337
_cell_length_c 10.88921
_cell_angle_alpha 89.99999
_cell_angle_beta 90.00000
_cell_angle_gamma 107.53551
_cell_volume 362.66810
_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
La1 La 0.64037 0.28073 0.05551 1.00000
La2 La 0.08239 0.16478 0.75000 1.00000
La3 La 0.64037 0.28073 0.44449 1.00000
La4 La 0.91761 0.83522 0.25000 1.00000
La5 La 0.35963 0.71927 0.94449 1.00000
La6 La 0.35963 0.71927 0.55551 1.00000
Bi1 Bi 0.24674 0.49348 0.25000 1.00000
Bi2 Bi 0.75326 0.50652 0.75000 1.00000
S1 S 0.00000 0.00000 0.00000 1.00000
S2 S 0.00000 0.00000 0.50000 1.00000
S3 S 0.52033 0.04066 0.25000 1.00000
S4 S 0.47967 0.95934 0.75000 1.00000
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