ThU2S5
Alexandria ALEXAlex-ID: agm005284358 · Space group: Pna2_1 (#33)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C5_236_spg62
ThS2 U2S3
2024-10-08 18:05:21
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005284358).
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 agm005284358
data_agm005284358
_cell_length_a 7.40697
_cell_length_b 7.92807
_cell_length_c 11.83214
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 694.81853
_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
Th1 Th 0.02164 0.49873 0.82156 1.00000
Th2 Th 0.97836 0.99873 0.17844 1.00000
Th3 Th 0.52164 0.99873 0.67844 1.00000
Th4 Th 0.47836 0.49873 0.32156 1.00000
U1 U 0.57478 0.25075 0.99402 1.00000
U2 U 0.92522 0.25075 0.49402 1.00000
U3 U 0.42522 0.75075 0.00598 1.00000
U4 U 0.07478 0.75075 0.50598 1.00000
U5 U 0.48001 0.00062 0.31894 1.00000
U6 U 0.51999 0.50062 0.68106 1.00000
U7 U 0.98001 0.50062 0.18106 1.00000
U8 U 0.01999 0.00062 0.81894 1.00000
S1 S 0.33767 0.04372 0.10043 1.00000
S2 S 0.16731 0.45564 0.59836 1.00000
S3 S 0.66233 0.54372 0.89957 1.00000
S4 S 0.83269 0.95564 0.40164 1.00000
S5 S 0.66731 0.95564 0.90164 1.00000
S6 S 0.83767 0.54372 0.39957 1.00000
S7 S 0.33269 0.45564 0.09836 1.00000
S8 S 0.16233 0.04372 0.60043 1.00000
S9 S 0.70167 0.25005 0.21594 1.00000
S10 S 0.79833 0.25005 0.71594 1.00000
S11 S 0.29833 0.75005 0.78406 1.00000
S12 S 0.20167 0.75005 0.28406 1.00000
S13 S 0.32828 0.24985 0.81362 1.00000
S14 S 0.17172 0.24985 0.31362 1.00000
S15 S 0.67172 0.74985 0.18638 1.00000
S16 S 0.82828 0.74985 0.68638 1.00000
S17 S 0.96201 0.25065 0.99927 1.00000
S18 S 0.53799 0.25065 0.49927 1.00000
S19 S 0.03799 0.75065 0.00073 1.00000
S20 S 0.46201 0.75065 0.50073 1.00000
