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HEAS Data Platform · Materials Science Database

Ni2W3N

Alexandria ALEX

Alex-ID: agm003232158 · Space group: P4_132 (#213)

Alexandria Database API

Basic Information

Formula
Ni2W3N
Alex-ID
agm003232158
Elements
3
Sites
24
Space group
P4_132 (#213)
Crystal system
cubic
Volume
297.88
ų
Cell a
6.6785
Å
Cell b
6.6785
Å
Cell c
6.6785
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2W3N
Ni
8.00 · 33.3%
W
12.00 · 50.0%
N
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2540
eV/atom
Corrected total energy
-239.6150
eV
Raw total energy
-239.6150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1158
eV
DOS at Fermi level
17.8732
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_205_spg213

Decomposition

Ni2W3N

Computed at

2021-12-11 04:26:49.685411

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: agm003232158).

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 agm003232158
data_agm003232158
_cell_length_a     6.67851
_cell_length_b     6.67851
_cell_length_c     6.67851
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       297.87797
_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 0.06578 0.06578 0.06578 1.00000
  Ni2 Ni 0.31578 0.18422 0.81578 1.00000
  Ni3 Ni 0.81578 0.31578 0.18422 1.00000
  Ni4 Ni 0.18422 0.81578 0.31578 1.00000
  Ni5 Ni 0.43422 0.93422 0.56578 1.00000
  Ni6 Ni 0.56578 0.43422 0.93422 1.00000
  Ni7 Ni 0.93422 0.56578 0.43422 1.00000
  Ni8 Ni 0.68422 0.68422 0.68422 1.00000
  W1 W 0.20027 0.45027 0.12500 1.00000
  W2 W 0.45027 0.12500 0.20027 1.00000
  W3 W 0.95027 0.37500 0.79973 1.00000
  W4 W 0.87500 0.70027 0.04973 1.00000
  W5 W 0.12500 0.20027 0.45027 1.00000
  W6 W 0.79973 0.95027 0.37500 1.00000
  W7 W 0.70027 0.04973 0.87500 1.00000
  W8 W 0.04973 0.87500 0.70027 1.00000
  W9 W 0.62500 0.29973 0.54973 1.00000
  W10 W 0.54973 0.62500 0.29973 1.00000
  W11 W 0.37500 0.79973 0.95027 1.00000
  W12 W 0.29973 0.54973 0.62500 1.00000
  N1 N 0.37500 0.37500 0.37500 1.00000
  N2 N 0.62500 0.87500 0.12500 1.00000
  N3 N 0.12500 0.62500 0.87500 1.00000
  N4 N 0.87500 0.12500 0.62500 1.00000
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