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VWN3

Alexandria ALEX

Alex-ID: agm005271669 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
VWN3
Alex-ID
agm005271669
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
294.62
ų
Cell a
5.3921
Å
Cell b
6.6807
Å
Cell c
8.7513
Å
α angle
106.85
°
β angle
87.82
°
γ angle
102.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VWN3
V
4.00 · 20.0%
W
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.3583
eV/atom
Formation energy
-0.5148
eV/atom
Corrected total energy
-194.0124
eV
Raw total energy
-194.0124
eV

Electronic Structure

Indirect band gap
0.0588
eV
Direct band gap
0.1688
eV
DOS at Fermi level
2.8868
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4614_spg2

Decomposition

W2N3 N2 VN

Computed at

2023-05-08 06:25:06.816437

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: agm005271669).

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 agm005271669
data_agm005271669
_cell_length_a     5.39207
_cell_length_b     6.68065
_cell_length_c     8.75126
_cell_angle_alpha  106.85240
_cell_angle_beta   87.81601
_cell_angle_gamma  102.35639
_cell_volume       294.61891
_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
  V1 V 0.29885 0.48613 0.71313 1.00000
  V2 V 0.70115 0.51387 0.28687 1.00000
  V3 V 0.30414 0.58396 0.07006 1.00000
  V4 V 0.69586 0.41604 0.92994 1.00000
  W1 W 0.25165 0.88874 0.91093 1.00000
  W2 W 0.74835 0.11126 0.08907 1.00000
  W3 W 0.74515 0.73850 0.67555 1.00000
  W4 W 0.25485 0.26150 0.32445 1.00000
  N1 N 0.09764 0.54424 0.88692 1.00000
  N2 N 0.90236 0.45576 0.11308 1.00000
  N3 N 0.06366 0.05121 0.14881 1.00000
  N4 N 0.93634 0.94879 0.85119 1.00000
  N5 N 0.49917 0.83876 0.07388 1.00000
  N6 N 0.50083 0.16124 0.92612 1.00000
  N7 N 0.34806 0.52076 0.26695 1.00000
  N8 N 0.65194 0.47924 0.73305 1.00000
  N9 N 0.40519 0.77955 0.70497 1.00000
  N10 N 0.59481 0.22045 0.29503 1.00000
  N11 N 0.84875 0.70190 0.46693 1.00000
  N12 N 0.15125 0.29810 0.53307 1.00000
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