Cs2Nb(BS3)2
Alexandria ALEXAlex-ID: agm004577973 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D6_26_spg166
Cs3B3S10 CsBS2 Nb27S50
2022-06-23 06:17:50.880801
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004577973).
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 agm004577973
data_agm004577973
_cell_length_a 6.60282
_cell_length_b 6.60915
_cell_length_c 8.43355
_cell_angle_alpha 112.78904
_cell_angle_beta 90.00000
_cell_angle_gamma 119.96832
_cell_volume 285.18232
_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 0.71340 0.42679 0.14193 1.00000
Cs2 Cs 0.28660 0.57321 0.85807 1.00000
Nb1 Nb 0.50000 0.00000 0.50000 1.00000
B1 B 0.89255 0.78509 0.67487 1.00000
B2 B 0.10745 0.21491 0.32513 1.00000
S1 S 0.74157 0.48315 0.69910 1.00000
S2 S 0.25621 0.03617 0.29582 1.00000
S3 S 0.22004 0.96383 0.70418 1.00000
S4 S 0.74379 0.96383 0.70418 1.00000
S5 S 0.77996 0.03617 0.29582 1.00000
S6 S 0.25843 0.51685 0.30090 1.00000
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