Sm2UNiS5
Alexandria ALEXAlex-ID: agm005158643 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_217_spg36
Sm2S3 UNiS2
2023-01-19 13:53:40.122769
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005158643).
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 agm005158643
data_agm005158643
_cell_length_a 3.79987
_cell_length_b 8.41101
_cell_length_c 11.89100
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.05502
_cell_volume 370.22213
_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
Sm1 Sm 0.88845 0.77689 0.84894 1.00000
Sm2 Sm 0.11553 0.23107 0.69487 1.00000
Sm3 Sm 0.11155 0.22311 0.34894 1.00000
Sm4 Sm 0.88447 0.76893 0.19487 1.00000
U1 U 0.82410 0.64820 0.52672 1.00000
U2 U 0.17590 0.35180 0.02672 1.00000
Ni1 Ni 0.55361 0.10722 0.91914 1.00000
Ni2 Ni 0.44639 0.89278 0.41914 1.00000
S1 S 0.34237 0.68474 0.02086 1.00000
S2 S 0.68443 0.36885 0.86286 1.00000
S3 S 0.49484 0.98968 0.74935 1.00000
S4 S 0.30239 0.60477 0.69078 1.00000
S5 S 0.98285 0.96571 0.51046 1.00000
S6 S 0.65763 0.31526 0.52086 1.00000
S7 S 0.31557 0.63115 0.36286 1.00000
S8 S 0.50516 0.01032 0.24935 1.00000
S9 S 0.69761 0.39523 0.19078 1.00000
S10 S 0.01715 0.03429 0.01046 1.00000
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