V(WO4)2

Alexandria ALEX

Alex-ID: agm005231772 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula

V(WO4)2

Alex-ID

agm005231772

Elements

Sites

Space group

P2/c (#13)

Crystal system

monoclinic

Volume

271.69

Å³

Cell a

5.8460

Cell b

5.0184

Cell c

10.3975

α angle

62.96

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

V(WO4)2

2.00 · 9.1%

4.00 · 18.2%

16.00 · 72.7%

Energy & Stability

Energy above hull

0.1066

eV/atom

Formation energy

-2.1406

eV/atom

Corrected total energy

-196.4740

Raw total energy

-164.4693

Electronic Structure

Indirect band gap

1.3979

Direct band gap

1.4071

DOS at Fermi level

-0.0002

Total magnetisation

1.9999

μB

Additional Information

Prototype ID

AB2C8_55_spg13

Decomposition

WO3 VO2

Computed at

2023-05-09 06:40:12.073052

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: agm005231772).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005231772
data_agm005231772
_cell_length_a     5.84602
_cell_length_b     5.01844
_cell_length_c     10.39747
_cell_angle_alpha  62.95748
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       271.68962
_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 0.64286 0.50000 0.25000 1.00000
  V2 V 0.35714 0.50000 0.75000 1.00000
  W1 W 0.83546 0.26799 0.99142 1.00000
  W2 W 0.83546 0.73201 0.50858 1.00000
  W3 W 0.16454 0.73201 0.00858 1.00000
  W4 W 0.16454 0.26799 0.49142 1.00000
  O1 O 0.66382 0.70385 0.36001 1.00000
  O2 O 0.66382 0.29615 0.13999 1.00000
  O3 O 0.33618 0.29615 0.63999 1.00000
  O4 O 0.33618 0.70385 0.86001 1.00000
  O5 O 0.11070 0.18505 0.89208 1.00000
  O6 O 0.11070 0.81495 0.60792 1.00000
  O7 O 0.88930 0.81495 0.10792 1.00000
  O8 O 0.88930 0.18505 0.39208 1.00000
  O9 O 0.40046 0.25127 0.37957 1.00000
  O10 O 0.40046 0.74873 0.12043 1.00000
  O11 O 0.59954 0.74873 0.62043 1.00000
  O12 O 0.59954 0.25127 0.87957 1.00000
  O13 O 0.10910 0.67324 0.38809 1.00000
  O14 O 0.89090 0.32676 0.61191 1.00000
  O15 O 0.10910 0.32676 0.11191 1.00000
  O16 O 0.89090 0.67324 0.88809 1.00000

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