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WN2

Alexandria ALEX

Alex-ID: agm005258280 · Space group: P4_2/n (#86)

Alexandria Database API

Basic Information

Formula
WN2
Alex-ID
agm005258280
Elements
2
Sites
24
Space group
P4_2/n (#86)
Crystal system
tetragonal
Volume
288.74
ų
Cell a
9.7339
Å
Cell b
9.7339
Å
Cell c
3.0474
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
WN2
W
8.00 · 33.3%
N
16.00 · 66.7%

Energy & Stability

Energy above hull
0.1427
eV/atom
Formation energy
-0.4097
eV/atom
Corrected total energy
-240.6971
eV
Raw total energy
-240.6971
eV

Electronic Structure

Indirect band gap
0.7055
eV
Direct band gap
0.7832
eV
DOS at Fermi level
-0.2216
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2163_spg86

Decomposition

W2N3 N2

Computed at

2023-05-09 20:14:46.813294

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: agm005258280).

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 agm005258280
data_agm005258280
_cell_length_a     9.73392
_cell_length_b     9.73392
_cell_length_c     3.04744
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       288.74302
_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
  W1 W 0.74944 0.49813 0.16237 1.00000
  W2 W 0.00187 0.24944 0.66237 1.00000
  W3 W 0.99813 0.75056 0.66237 1.00000
  W4 W 0.25056 0.50187 0.16237 1.00000
  W5 W 0.75056 0.00187 0.33763 1.00000
  W6 W 0.49813 0.25056 0.83763 1.00000
  W7 W 0.50187 0.74944 0.83763 1.00000
  W8 W 0.24944 0.99813 0.33763 1.00000
  N1 N 0.89796 0.35223 0.27877 1.00000
  N2 N 0.85223 0.60204 0.77877 1.00000
  N3 N 0.14777 0.39796 0.77877 1.00000
  N4 N 0.10204 0.64777 0.27877 1.00000
  N5 N 0.90075 0.84893 0.24983 1.00000
  N6 N 0.40075 0.34893 0.25017 1.00000
  N7 N 0.84893 0.09925 0.75017 1.00000
  N8 N 0.34893 0.59925 0.74983 1.00000
  N9 N 0.65107 0.40075 0.74983 1.00000
  N10 N 0.15107 0.90075 0.75017 1.00000
  N11 N 0.09925 0.15107 0.24983 1.00000
  N12 N 0.59925 0.65107 0.25017 1.00000
  N13 N 0.39796 0.85223 0.22123 1.00000
  N14 N 0.35223 0.10204 0.72123 1.00000
  N15 N 0.64777 0.89796 0.72123 1.00000
  N16 N 0.60204 0.14777 0.22123 1.00000
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