Y2NpNiS5
Alexandria ALEXAlex-ID: agm005152399 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_248_spg36
Y2S3 Np2S3 Ni3S2 Ni
2023-01-19 13:53:45.558682
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005152399).
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 agm005152399
data_agm005152399
_cell_length_a 3.75663
_cell_length_b 8.46281
_cell_length_c 11.65850
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.82356
_cell_volume 361.39849
_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
Y1 Y 0.89447 0.78894 0.85068 1.00000
Y2 Y 0.11612 0.23224 0.69289 1.00000
Y3 Y 0.10553 0.21106 0.35068 1.00000
Y4 Y 0.88388 0.76776 0.19289 1.00000
Np1 Np 0.82411 0.64823 0.52794 1.00000
Np2 Np 0.17589 0.35177 0.02794 1.00000
Ni1 Ni 0.55048 0.10097 0.91987 1.00000
Ni2 Ni 0.44952 0.89903 0.41987 1.00000
S1 S 0.34268 0.68536 0.01893 1.00000
S2 S 0.67970 0.35940 0.85838 1.00000
S3 S 0.49578 0.99156 0.74559 1.00000
S4 S 0.30355 0.60710 0.69650 1.00000
S5 S 0.98421 0.96841 0.51319 1.00000
S6 S 0.65732 0.31464 0.51893 1.00000
S7 S 0.32030 0.64060 0.35838 1.00000
S8 S 0.50422 0.00844 0.24559 1.00000
S9 S 0.69645 0.39290 0.19650 1.00000
S10 S 0.01579 0.03159 0.01319 1.00000
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