Pr2UNiS5
Alexandria ALEXAlex-ID: agm005158648 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_217_spg36
UNiS2 Pr2S3
2023-01-19 13:53:41.410749
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005158648).
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 agm005158648
data_agm005158648
_cell_length_a 3.85957
_cell_length_b 8.46125
_cell_length_c 12.07168
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.18367
_cell_volume 383.83217
_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
Pr1 Pr 0.88582 0.77164 0.84746 1.00000
Pr2 Pr 0.11587 0.23175 0.69626 1.00000
Pr3 Pr 0.11418 0.22836 0.34746 1.00000
Pr4 Pr 0.88413 0.76825 0.19626 1.00000
U1 U 0.82244 0.64488 0.52620 1.00000
U2 U 0.17756 0.35512 0.02620 1.00000
Ni1 Ni 0.55510 0.11020 0.91905 1.00000
Ni2 Ni 0.44490 0.88980 0.41905 1.00000
S1 S 0.34262 0.68524 0.02150 1.00000
S2 S 0.68632 0.37263 0.86696 1.00000
S3 S 0.49503 0.99006 0.75215 1.00000
S4 S 0.30254 0.60507 0.68607 1.00000
S5 S 0.97959 0.95918 0.50832 1.00000
S6 S 0.65738 0.31476 0.52150 1.00000
S7 S 0.31368 0.62737 0.36696 1.00000
S8 S 0.50497 0.00994 0.25215 1.00000
S9 S 0.69746 0.39493 0.18607 1.00000
S10 S 0.02041 0.04082 0.00832 1.00000
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