NiW3N
Alexandria ALEXAlex-ID: agm005256902 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_53_spg62
Ni2W3N WN W
2023-05-08 06:48:20.050953
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005256902).
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 agm005256902
data_agm005256902
_cell_length_a 5.23625
_cell_length_b 6.20666
_cell_length_c 7.93454
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 257.86945
_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
Ni1 Ni 0.55599 0.39048 0.25000 1.00000
Ni2 Ni 0.44401 0.60952 0.75000 1.00000
Ni3 Ni 0.05599 0.10952 0.75000 1.00000
Ni4 Ni 0.94401 0.89048 0.25000 1.00000
W1 W 0.85336 0.19038 0.05100 1.00000
W2 W 0.14664 0.80962 0.94900 1.00000
W3 W 0.35336 0.30962 0.94900 1.00000
W4 W 0.14664 0.80962 0.55100 1.00000
W5 W 0.64664 0.69038 0.05100 1.00000
W6 W 0.85336 0.19038 0.44900 1.00000
W7 W 0.64664 0.69038 0.44900 1.00000
W8 W 0.35336 0.30962 0.55100 1.00000
W9 W 0.11554 0.51367 0.25000 1.00000
W10 W 0.88446 0.48633 0.75000 1.00000
W11 W 0.61554 0.98633 0.75000 1.00000
W12 W 0.38446 0.01367 0.25000 1.00000
N1 N 0.50000 0.00000 0.00000 1.00000
N2 N 0.00000 0.50000 0.00000 1.00000
N3 N 0.50000 0.00000 0.50000 1.00000
N4 N 0.00000 0.50000 0.50000 1.00000
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