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NiW3N

Alexandria ALEX

Alex-ID: agm005256902 · Space group: Pnma (#62)

Basic Information

Formula
NiW3N
Alex-ID
agm005256902
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
257.87
ų
Cell a
5.2362
Å
Cell b
6.2067
Å
Cell c
7.9345
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiW3N
Ni
4.00 · 20.0%
W
12.00 · 60.0%
N
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2021
eV/atom
Formation energy
-0.0670
eV/atom
Corrected total energy
-211.7228
eV
Raw total energy
-211.7228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
12.5704
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_53_spg62

Decomposition

Ni2W3N WN W

Computed at

2023-05-08 06:48:20.050953

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005256902).

Reference

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

BibTeX
@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…

Style: Ball & Stick
Raw CIF Data
# 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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