U3Cu2S7
Alexandria ALEXAlex-ID: agm005254692 · Space group: P6_3 (#173)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C7_20_spg173
U3Cu2S7
2023-05-10 05:35:31.089905
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005254692).
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 agm005254692
data_agm005254692
_cell_length_a 9.66280
_cell_length_b 9.66280
_cell_length_c 5.69680
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 460.64670
_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 0.22801 0.84807 0.03094 1.00000
U2 U 0.15193 0.37994 0.03094 1.00000
U3 U 0.84807 0.62006 0.53094 1.00000
U4 U 0.62006 0.77199 0.03094 1.00000
U5 U 0.77199 0.15193 0.53094 1.00000
U6 U 0.37994 0.22801 0.53094 1.00000
Cu1 Cu 0.66667 0.33333 0.15090 1.00000
Cu2 Cu 0.33333 0.66667 0.65090 1.00000
Cu3 Cu 0.00000 0.00000 0.49859 1.00000
Cu4 Cu 0.00000 0.00000 0.99859 1.00000
S1 S 0.66667 0.33333 0.75270 1.00000
S2 S 0.56595 0.48656 0.28227 1.00000
S3 S 0.15309 0.89099 0.51380 1.00000
S4 S 0.51344 0.07939 0.28227 1.00000
S5 S 0.43405 0.51344 0.78227 1.00000
S6 S 0.48656 0.92061 0.78227 1.00000
S7 S 0.84691 0.10901 0.01380 1.00000
S8 S 0.07939 0.56595 0.78227 1.00000
S9 S 0.73790 0.84691 0.51380 1.00000
S10 S 0.33333 0.66667 0.25270 1.00000
S11 S 0.92061 0.43405 0.28227 1.00000
S12 S 0.26210 0.15309 0.01380 1.00000
S13 S 0.10901 0.26210 0.51380 1.00000
S14 S 0.89099 0.73790 0.01380 1.00000
