Cs5B2S5
Alexandria ALEXAlex-ID: agm003373897 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B5C5_40_spg12
Cs3BS3 B
2022-02-08 16:09:44.564921
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003373897).
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 agm003373897
data_agm003373897
_cell_length_a 3.78632
_cell_length_b 9.28828
_cell_length_c 14.62848
_cell_angle_alpha 122.32009
_cell_angle_beta 90.00000
_cell_angle_gamma 101.76058
_cell_volume 421.92257
_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 0.50000 0.00000 0.50000 1.00000
Cs2 Cs 0.63692 0.27384 0.97230 1.00000
Cs3 Cs 0.61699 0.23397 0.22484 1.00000
Cs4 Cs 0.38301 0.76603 0.77516 1.00000
Cs5 Cs 0.36308 0.72616 0.02770 1.00000
B1 B 0.13694 0.27388 0.75069 1.00000
B2 B 0.86306 0.72612 0.24931 1.00000
S1 S 0.97168 0.94335 0.28127 1.00000
S2 S 0.69458 0.38916 0.76637 1.00000
S3 S 0.30542 0.61084 0.23363 1.00000
S4 S 0.02832 0.05665 0.71873 1.00000
S5 S 0.00000 0.00000 0.00000 1.00000
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