Cu(S3I4)2
Alexandria ALEXAlex-ID: agm072153233 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6C8_821_spg2
S5I3 CuS2I I
2024-10-11 19:02:20.153437
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072153233).
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 agm072153233
data_agm072153233
_cell_length_a 6.91880
_cell_length_b 10.52055
_cell_length_c 11.93173
_cell_angle_alpha 63.36652
_cell_angle_beta 84.67303
_cell_angle_gamma 87.61245
_cell_volume 772.99732
_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 0.00000 0.00000 0.00000 1.00000
S1 S 0.69958 0.91400 0.61467 1.00000
S2 S 0.44312 0.19586 0.46026 1.00000
S3 S 0.27609 0.88209 0.53130 1.00000
S4 S 0.30042 0.08600 0.38533 1.00000
S5 S 0.55688 0.80414 0.53974 1.00000
S6 S 0.72391 0.11791 0.46870 1.00000
I1 I 0.87234 0.05507 0.18021 1.00000
I2 I 0.12766 0.94493 0.81979 1.00000
I3 I 0.22001 0.20570 0.97677 1.00000
I4 I 0.50229 0.30441 0.75939 1.00000
I5 I 0.12084 0.55489 0.38374 1.00000
I6 I 0.77999 0.79430 0.02323 1.00000
I7 I 0.49771 0.69559 0.24061 1.00000
I8 I 0.87916 0.44511 0.61626 1.00000
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