U(CuS2)2
Alexandria ALEXAlex-ID: agm003449873 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_906_spg74
CuS U3(CuS4)2
2022-03-01 04:48:14.475256
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003449873).
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 agm003449873
data_agm003449873
_cell_length_a 7.88878
_cell_length_b 7.08872
_cell_length_c 7.08872
_cell_angle_alpha 63.74661
_cell_angle_beta 56.19063
_cell_angle_gamma 56.19063
_cell_volume 268.57066
_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
U1 U 0.00000 0.50000 0.00000 1.00000
U2 U 0.50000 0.50000 0.00000 1.00000
Cu1 Cu 0.07266 0.17734 0.67734 1.00000
Cu2 Cu 0.50000 0.00000 0.00000 1.00000
Cu3 Cu 0.50000 0.50000 0.50000 1.00000
Cu4 Cu 0.92734 0.82266 0.32266 1.00000
S1 S 0.22524 0.29115 0.25837 1.00000
S2 S 0.22524 0.75837 0.79115 1.00000
S3 S 0.31157 0.22491 0.72491 1.00000
S4 S 0.73861 0.22491 0.72491 1.00000
S5 S 0.26139 0.77509 0.27509 1.00000
S6 S 0.77476 0.24163 0.20885 1.00000
S7 S 0.68843 0.77509 0.27509 1.00000
S8 S 0.77476 0.70885 0.74163 1.00000
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