Cs2S6Br
Alexandria ALEXAlex-ID: agm005668086 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_3220_spg2
CsS3 CsS10 CsBr
2023-07-09 18:18:09.015496
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005668086).
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 agm005668086
data_agm005668086
_cell_length_a 4.94848
_cell_length_b 12.50277
_cell_length_c 16.67082
_cell_angle_alpha 155.96599
_cell_angle_beta 61.69358
_cell_angle_gamma 118.39623
_cell_volume 367.23843
_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 0.23072 0.36802 0.63226 1.00000
Cs2 Cs 0.76928 0.63198 0.36774 1.00000
S1 S 0.19901 0.03109 0.83644 1.00000
S2 S 0.79293 0.77683 0.69198 1.00000
S3 S 0.37938 0.96834 0.88328 1.00000
S4 S 0.80099 0.96891 0.16356 1.00000
S5 S 0.62062 0.03166 0.11672 1.00000
S6 S 0.20707 0.22317 0.30802 1.00000
Br1 Br 0.50000 0.00000 0.50000 1.00000
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