CsBi3S5
Alexandria ALEXAlex-ID: agm012467453 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C5_71_spg62
CsBi3S5
2024-09-25 06:43:23.853283
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012467453).
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 agm012467453
data_agm012467453
_cell_length_a 4.09866
_cell_length_b 12.59779
_cell_length_c 21.69352
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1120.12563
_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
Cs1 Cs 0.75000 0.17019 0.59853 1.00000
Cs2 Cs 0.75000 0.32981 0.09853 1.00000
Cs3 Cs 0.25000 0.82981 0.40147 1.00000
Cs4 Cs 0.25000 0.67019 0.90147 1.00000
Bi1 Bi 0.75000 0.47452 0.70163 1.00000
Bi2 Bi 0.75000 0.02548 0.20163 1.00000
Bi3 Bi 0.25000 0.52548 0.29837 1.00000
Bi4 Bi 0.25000 0.97452 0.79837 1.00000
Bi5 Bi 0.25000 0.31517 0.83530 1.00000
Bi6 Bi 0.25000 0.18483 0.33530 1.00000
Bi7 Bi 0.75000 0.68483 0.16470 1.00000
Bi8 Bi 0.75000 0.81517 0.66470 1.00000
Bi9 Bi 0.25000 0.61356 0.55469 1.00000
Bi10 Bi 0.25000 0.88644 0.05469 1.00000
Bi11 Bi 0.75000 0.38644 0.44531 1.00000
Bi12 Bi 0.75000 0.11356 0.94531 1.00000
S1 S 0.25000 0.33049 0.70297 1.00000
S2 S 0.25000 0.16951 0.20297 1.00000
S3 S 0.75000 0.66951 0.29703 1.00000
S4 S 0.75000 0.83049 0.79703 1.00000
S5 S 0.25000 0.64823 0.68113 1.00000
S6 S 0.25000 0.85177 0.18113 1.00000
S7 S 0.75000 0.35177 0.31887 1.00000
S8 S 0.75000 0.14823 0.81887 1.00000
S9 S 0.75000 0.46413 0.83516 1.00000
S10 S 0.75000 0.03587 0.33516 1.00000
S11 S 0.25000 0.53587 0.16484 1.00000
S12 S 0.25000 0.96413 0.66484 1.00000
S13 S 0.25000 0.26730 0.96138 1.00000
S14 S 0.25000 0.23270 0.46138 1.00000
S15 S 0.75000 0.73270 0.03862 1.00000
S16 S 0.75000 0.76730 0.53862 1.00000
S17 S 0.75000 0.45840 0.57402 1.00000
S18 S 0.75000 0.04160 0.07402 1.00000
S19 S 0.25000 0.54160 0.42598 1.00000
S20 S 0.25000 0.95840 0.92598 1.00000
