UP2S7
Alexandria ALEXAlex-ID: agm005248129 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_101_spg70
UP2S7
2024-10-09 06:45:22
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005248129).
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 agm005248129
data_agm005248129
_cell_length_a 17.15714
_cell_length_b 16.14849
_cell_length_c 8.99668
_cell_angle_alpha 80.62206
_cell_angle_beta 68.22254
_cell_angle_gamma 31.15540
_cell_volume 1133.90621
_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 0.11308 0.11308 0.88692 1.00000
U2 U 0.88692 0.88692 0.11308 1.00000
U3 U 0.13692 0.13692 0.36308 1.00000
U4 U 0.36308 0.36308 0.13692 1.00000
P1 P 0.25087 0.86266 0.13950 1.00000
P2 P 0.74696 0.13950 0.86266 1.00000
P3 P 0.13950 0.74696 0.25087 1.00000
P4 P 0.86266 0.25087 0.74696 1.00000
P5 P 0.99913 0.38734 0.11050 1.00000
P6 P 0.50304 0.11050 0.38734 1.00000
P7 P 0.11050 0.50304 0.99913 1.00000
P8 P 0.38734 0.99913 0.50304 1.00000
S1 S 0.62782 0.00940 0.12748 1.00000
S2 S 0.23529 0.12748 0.00940 1.00000
S3 S 0.12748 0.23529 0.62782 1.00000
S4 S 0.00940 0.62782 0.23529 1.00000
S5 S 0.62218 0.24060 0.12252 1.00000
S6 S 0.01471 0.12252 0.24060 1.00000
S7 S 0.12252 0.01471 0.62218 1.00000
S8 S 0.24060 0.62218 0.01471 1.00000
S9 S 0.40341 0.80298 0.17694 1.00000
S10 S 0.61666 0.17694 0.80298 1.00000
S11 S 0.17694 0.61666 0.40341 1.00000
S12 S 0.80298 0.40341 0.61666 1.00000
S13 S 0.84659 0.44702 0.07306 1.00000
S14 S 0.63334 0.07306 0.44702 1.00000
S15 S 0.07306 0.63334 0.84659 1.00000
S16 S 0.44702 0.84659 0.63334 1.00000
S17 S 0.80174 0.30683 0.99127 1.00000
S18 S 0.90016 0.99127 0.30683 1.00000
S19 S 0.99127 0.90016 0.80174 1.00000
S20 S 0.30683 0.80174 0.90016 1.00000
S21 S 0.44826 0.94317 0.25873 1.00000
S22 S 0.34984 0.25873 0.94317 1.00000
S23 S 0.25873 0.34984 0.44826 1.00000
S24 S 0.94317 0.44826 0.34984 1.00000
S25 S 0.27598 0.72402 0.27598 1.00000
S26 S 0.72402 0.27598 0.72402 1.00000
S27 S 0.97402 0.52598 0.97402 1.00000
S28 S 0.52598 0.97402 0.52598 1.00000
