NpU2NiS5
Alexandria ALEXAlex-ID: agm005158669 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_217_spg36
Np2S3 UNiS2 U2S3
2023-01-19 13:53:17.359135
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005158669).
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 agm005158669
data_agm005158669
_cell_length_a 3.68070
_cell_length_b 8.24764
_cell_length_c 11.70530
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.89332
_cell_volume 346.37974
_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
Np1 Np 0.82157 0.64314 0.52744 1.00000
Np2 Np 0.17843 0.35686 0.02744 1.00000
U1 U 0.88552 0.77105 0.85206 1.00000
U2 U 0.11504 0.23007 0.69716 1.00000
U3 U 0.11448 0.22895 0.35206 1.00000
U4 U 0.88496 0.76993 0.19716 1.00000
Ni1 Ni 0.54782 0.09565 0.91323 1.00000
Ni2 Ni 0.45218 0.90435 0.41323 1.00000
S1 S 0.34641 0.69282 0.02414 1.00000
S2 S 0.68030 0.36061 0.85716 1.00000
S3 S 0.49019 0.98039 0.74566 1.00000
S4 S 0.30135 0.60270 0.69678 1.00000
S5 S 0.98871 0.97742 0.51035 1.00000
S6 S 0.65359 0.30718 0.52414 1.00000
S7 S 0.31970 0.63939 0.35716 1.00000
S8 S 0.50981 0.01961 0.24566 1.00000
S9 S 0.69865 0.39730 0.19678 1.00000
S10 S 0.01129 0.02258 0.01035 1.00000
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