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V7O4

Alexandria ALEX

Alex-ID: agm005508463 · Space group: C2/m (#12)

Basic Information

Formula
V7O4
Alex-ID
agm005508463
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
140.25
ų
Cell a
5.3463
Å
Cell b
5.3463
Å
Cell c
8.8840
Å
α angle
85.54
°
β angle
85.54
°
γ angle
33.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V7O4
V
7.00 · 63.6%
O
4.00 · 36.4%

Energy & Stability

Energy above hull
0.4677
eV/atom
Formation energy
-1.0429
eV/atom
Corrected total energy
-95.1348
eV
Raw total energy
-80.5516
eV

Electronic Structure

Indirect band gap
0.6623
eV
Direct band gap
0.8155
eV
DOS at Fermi level
-0.0903
Total magnetisation
8.9940
μB

Additional Information

Prototype ID

A4B7_43_spg12

Decomposition

V2O3 V

Computed at

2023-03-15 10:42:11.262264

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: agm005508463).

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 agm005508463
data_agm005508463
_cell_length_a     5.34628
_cell_length_b     5.34628
_cell_length_c     8.88404
_cell_angle_alpha  85.53727
_cell_angle_beta   85.53727
_cell_angle_gamma  33.65268
_cell_volume       140.25117
_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 0.42957 0.42957 0.30895 1.00000
  V2 V 0.57043 0.57043 0.69105 1.00000
  V3 V 0.85293 0.85293 0.56525 1.00000
  V4 V 0.14707 0.14707 0.43475 1.00000
  V5 V 0.71876 0.71876 0.16089 1.00000
  V6 V 0.28124 0.28124 0.83911 1.00000
  V7 V 0.00000 0.00000 0.00000 1.00000
  O1 O 0.35636 0.35636 0.07573 1.00000
  O2 O 0.64364 0.64364 0.92427 1.00000
  O3 O 0.06921 0.06921 0.21991 1.00000
  O4 O 0.93079 0.93079 0.78009 1.00000
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