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V(WO4)2

Alexandria ALEX

Alex-ID: agm005508546 · Space group: P-1 (#2)

Basic Information

Formula
V(WO4)2
Alex-ID
agm005508546
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
164.67
ų
Cell a
4.9374
Å
Cell b
5.2543
Å
Cell c
7.0349
Å
α angle
110.44
°
β angle
90.40
°
γ angle
104.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V(WO4)2
V
1.00 · 9.1%
W
2.00 · 18.2%
O
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1390
eV/atom
Formation energy
-2.1081
eV/atom
Corrected total energy
-97.8799
eV
Raw total energy
-81.8775
eV

Electronic Structure

Indirect band gap
1.9040
eV
Direct band gap
1.9700
eV
DOS at Fermi level
0.0000
Total magnetisation
0.9964
μB

Additional Information

Prototype ID

AB2C8_159_spg2

Decomposition

WO3 VO2

Computed at

2023-03-15 11:05:43.928563

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: agm005508546).

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 agm005508546
data_agm005508546
_cell_length_a     4.93735
_cell_length_b     5.25425
_cell_length_c     7.03489
_cell_angle_alpha  110.43660
_cell_angle_beta   90.39922
_cell_angle_gamma  104.49672
_cell_volume       164.67011
_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 0.50000 0.00000 0.00000 1.00000
  W1 W 0.24591 0.52640 0.17256 1.00000
  W2 W 0.75409 0.47360 0.82744 1.00000
  O1 O 0.16153 0.72139 0.40639 1.00000
  O2 O 0.37997 0.25248 0.22834 1.00000
  O3 O 0.13082 0.71323 0.97210 1.00000
  O4 O 0.40291 0.23362 0.85433 1.00000
  O5 O 0.62003 0.74752 0.77166 1.00000
  O6 O 0.83847 0.27861 0.59361 1.00000
  O7 O 0.86918 0.28677 0.02790 1.00000
  O8 O 0.59709 0.76638 0.14567 1.00000
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