U3CuS6
Alexandria ALEXAlex-ID: agm003575415 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_331_spg36
US2 Cu
2022-04-26 03:22:55.230348
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003575415).
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 agm003575415
data_agm003575415
_cell_length_a 6.36937
_cell_length_b 8.34623
_cell_length_c 8.34623
_cell_angle_alpha 101.43723
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 434.87683
_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 0.47928 0.92632 0.72368 1.00000
U2 U 0.97928 0.72368 0.92632 1.00000
U3 U 0.38178 0.39376 0.60624 1.00000
U4 U 0.88178 0.60624 0.39376 1.00000
U5 U 0.97928 0.07368 0.27632 1.00000
U6 U 0.47928 0.27632 0.07368 1.00000
Cu1 Cu 0.03241 0.19868 0.80132 1.00000
Cu2 Cu 0.53241 0.80132 0.19868 1.00000
S1 S 0.18047 0.69479 0.62983 1.00000
S2 S 0.68047 0.62983 0.69479 1.00000
S3 S 0.20352 0.44203 0.90607 1.00000
S4 S 0.70352 0.90607 0.44203 1.00000
S5 S 0.17578 0.03325 0.96675 1.00000
S6 S 0.66884 0.22619 0.77381 1.00000
S7 S 0.16884 0.77381 0.22619 1.00000
S8 S 0.67578 0.96675 0.03325 1.00000
S9 S 0.20352 0.09393 0.55797 1.00000
S10 S 0.70352 0.55797 0.09393 1.00000
S11 S 0.18047 0.37017 0.30521 1.00000
S12 S 0.68047 0.30521 0.37017 1.00000
Get direct link