Cs2S6I
Alexandria ALEXAlex-ID: agm005668300 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_3253_spg12
CsS3 CsS10 CsI
2023-07-09 17:09:45.258667
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005668300).
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 agm005668300
data_agm005668300
_cell_length_a 6.17323
_cell_length_b 8.38502
_cell_length_c 8.38916
_cell_angle_alpha 86.31143
_cell_angle_beta 114.52231
_cell_angle_gamma 114.04581
_cell_volume 357.91056
_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 0.50202 0.79323 0.20670 1.00000
Cs2 Cs 0.49798 0.20677 0.79330 1.00000
S1 S 0.86850 0.52683 0.23401 1.00000
S2 S 0.13150 0.47317 0.76599 1.00000
S3 S 0.02363 0.67122 0.67088 1.00000
S4 S 0.86062 0.23454 0.52313 1.00000
S5 S 0.13938 0.76546 0.47687 1.00000
S6 S 0.97637 0.32878 0.32912 1.00000
I1 I 0.00000 0.00000 0.00000 1.00000
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