Cu(S3Cl)2
Alexandria ALEXAlex-ID: agm005669095 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_3315_spg15
CuS2Cl S8Cl SCl
2023-07-10 12:43:25.654693
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005669095).
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 agm005669095
data_agm005669095
_cell_length_a 7.93235
_cell_length_b 16.57695
_cell_length_c 7.93664
_cell_angle_alpha 40.86633
_cell_angle_beta 56.35002
_cell_angle_gamma 40.92276
_cell_volume 446.92290
_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
Cu1 Cu 0.92855 0.74975 0.07200 1.00000
Cu2 Cu 0.07145 0.25025 0.92800 1.00000
S1 S 0.44129 0.56111 0.70242 1.00000
S2 S 0.29804 0.93909 0.55809 1.00000
S3 S 0.55871 0.43889 0.29758 1.00000
S4 S 0.70196 0.06091 0.44191 1.00000
S5 S 0.14953 0.12290 0.51344 1.00000
S6 S 0.48608 0.37732 0.85030 1.00000
S7 S 0.85047 0.87710 0.48656 1.00000
S8 S 0.51392 0.62268 0.14970 1.00000
S9 S 0.16770 0.82470 0.92864 1.00000
S10 S 0.07126 0.67500 0.83314 1.00000
S11 S 0.83230 0.17530 0.07136 1.00000
S12 S 0.92874 0.32500 0.16686 1.00000
Cl1 Cl 0.52751 0.86306 0.02699 1.00000
Cl2 Cl 0.97307 0.63671 0.47297 1.00000
Cl3 Cl 0.47249 0.13694 0.97301 1.00000
Cl4 Cl 0.02693 0.36329 0.52703 1.00000
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