UCu3SnS6
Alexandria ALEXAlex-ID: agm071522445 · Space group: P4_332 (#212)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3D6_57_spg198
US2 Cu3SnS4
2024-09-10 15:37:19.947295
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071522445).
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 agm071522445
data_agm071522445
_cell_length_a 10.31005
_cell_length_b 10.31005
_cell_length_c 10.31005
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1095.92961
_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 0.12500 0.12500 0.12500 1.00000
U2 U 0.37500 0.87500 0.62500 1.00000
U3 U 0.87500 0.62500 0.37500 1.00000
U4 U 0.62500 0.37500 0.87500 1.00000
Cu1 Cu 0.12500 0.67386 0.57614 1.00000
Cu2 Cu 0.37500 0.32614 0.07614 1.00000
Cu3 Cu 0.87500 0.17386 0.92386 1.00000
Cu4 Cu 0.62500 0.82614 0.42386 1.00000
Cu5 Cu 0.57614 0.12500 0.67386 1.00000
Cu6 Cu 0.07614 0.37500 0.32614 1.00000
Cu7 Cu 0.92386 0.87500 0.17386 1.00000
Cu8 Cu 0.42386 0.62500 0.82614 1.00000
Cu9 Cu 0.67386 0.57614 0.12500 1.00000
Cu10 Cu 0.32614 0.07614 0.37500 1.00000
Cu11 Cu 0.17386 0.92386 0.87500 1.00000
Cu12 Cu 0.82614 0.42386 0.62500 1.00000
Sn1 Sn 0.62500 0.62500 0.62500 1.00000
Sn2 Sn 0.87500 0.37500 0.12500 1.00000
Sn3 Sn 0.37500 0.12500 0.87500 1.00000
Sn4 Sn 0.12500 0.87500 0.37500 1.00000
S1 S 0.12383 0.88575 0.65447 1.00000
S2 S 0.37617 0.11425 0.15447 1.00000
S3 S 0.87617 0.38575 0.84553 1.00000
S4 S 0.62383 0.61425 0.34553 1.00000
S5 S 0.65447 0.12383 0.88575 1.00000
S6 S 0.15447 0.37617 0.11425 1.00000
S7 S 0.84553 0.87617 0.38575 1.00000
S8 S 0.34553 0.62383 0.61425 1.00000
S9 S 0.88575 0.65447 0.12383 1.00000
S10 S 0.11425 0.15447 0.37617 1.00000
S11 S 0.38575 0.84553 0.87617 1.00000
S12 S 0.61425 0.34553 0.62383 1.00000
S13 S 0.13575 0.87383 0.09553 1.00000
S14 S 0.36425 0.12617 0.59553 1.00000
S15 S 0.63575 0.62617 0.90447 1.00000
S16 S 0.86425 0.37383 0.40447 1.00000
S17 S 0.37383 0.40447 0.86425 1.00000
S18 S 0.62617 0.90447 0.63575 1.00000
S19 S 0.12617 0.59553 0.36425 1.00000
S20 S 0.87383 0.09553 0.13575 1.00000
S21 S 0.90447 0.63575 0.62617 1.00000
S22 S 0.40447 0.86425 0.37383 1.00000
S23 S 0.09553 0.13575 0.87383 1.00000
S24 S 0.59553 0.36425 0.12617 1.00000
