CsSCl3
Alexandria ALEXAlex-ID: agm005755993 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_3915_spg8
Cs2SCl6 SCl CsCl
2023-07-06 00:41:01.162294
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005755993).
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
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# CIF generated by HEAS from Alexandria entry agm005755993
data_agm005755993
_cell_length_a 7.95569
_cell_length_b 7.95499
_cell_length_c 7.88835
_cell_angle_alpha 55.93886
_cell_angle_beta 59.44728
_cell_angle_gamma 86.52807
_cell_volume 338.12833
_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 0.83582 0.53312 0.16661 1.00000
Cs2 Cs 0.34636 0.04343 0.16657 1.00000
S1 S 0.07954 0.29838 0.66856 1.00000
S2 S 0.96538 0.01172 0.06918 1.00000
Cl1 Cl 0.28156 0.57431 0.19116 1.00000
Cl2 Cl 0.28551 0.50735 0.66290 1.00000
Cl3 Cl 0.30204 0.08571 0.65997 1.00000
Cl4 Cl 0.83903 0.46273 0.74356 1.00000
Cl5 Cl 0.70222 0.01512 0.32847 1.00000
Cl6 Cl 0.87859 0.09792 0.66063 1.00000
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