Y2NiS
Alexandria ALEXAlex-ID: agm005754942 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_434_spg63
Y6NiS5 YNi
2023-07-13 15:21:10.089637
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005754942).
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 agm005754942
data_agm005754942
_cell_length_a 3.94970
_cell_length_b 3.84729
_cell_length_c 11.27253
_cell_angle_alpha 99.82556
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 168.78111
_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 0.75000 0.68459 0.36918 1.00000
Y2 Y 0.25000 0.31541 0.63082 1.00000
Y3 Y 0.75000 0.93297 0.86594 1.00000
Y4 Y 0.25000 0.06703 0.13406 1.00000
Ni1 Ni 0.25000 0.46615 0.93230 1.00000
Ni2 Ni 0.75000 0.53385 0.06770 1.00000
S1 S 0.25000 0.19192 0.38384 1.00000
S2 S 0.75000 0.80808 0.61616 1.00000
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