Hf2U5S12
Alexandria ALEXAlex-ID: agm003370229 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B5C12_37_spg12
US2 HfS2 U2S3
2022-02-08 12:07:28.241402
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003370229).
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 agm003370229
data_agm003370229
_cell_length_a 7.03103
_cell_length_b 8.42835
_cell_length_c 8.75856
_cell_angle_alpha 105.65920
_cell_angle_beta 90.00000
_cell_angle_gamma 114.65201
_cell_volume 450.44346
_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
Hf1 Hf 0.74412 0.00000 0.00000 1.00000
Hf2 Hf 0.25588 1.00000 1.00000 1.00000
U1 U 0.30048 0.60096 0.64441 1.00000
U2 U 0.31727 0.63454 0.15684 1.00000
U3 U 0.00000 0.00000 0.50000 1.00000
U4 U 0.68273 0.36546 0.84316 1.00000
U5 U 0.69952 0.39904 0.35559 1.00000
S1 S 0.99239 0.98478 0.19538 1.00000
S2 S 0.08198 0.65438 0.90589 1.00000
S3 S 0.57240 0.65438 0.90589 1.00000
S4 S 0.10189 0.70164 0.43282 1.00000
S5 S 0.59975 0.70164 0.43282 1.00000
S6 S 0.49463 0.98926 0.78014 1.00000
S7 S 0.50537 0.01074 0.21986 1.00000
S8 S 0.89811 0.29836 0.56718 1.00000
S9 S 0.40025 0.29836 0.56718 1.00000
S10 S 0.91802 0.34562 0.09411 1.00000
S11 S 0.42760 0.34562 0.09411 1.00000
S12 S 0.00761 0.01522 0.80462 1.00000
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