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V3O8

Alexandria ALEX

Alex-ID: agm005508519 · Space group: C2/m (#12)

Basic Information

Formula
V3O8
Alex-ID
agm005508519
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
147.18
ų
Cell a
9.2344
Å
Cell b
9.2344
Å
Cell c
5.7816
Å
α angle
78.77
°
β angle
78.77
°
γ angle
17.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3O8
V
3.00 · 27.3%
O
8.00 · 72.7%

Energy & Stability

Energy above hull
0.2164
eV/atom
Formation energy
-1.9996
eV/atom
Corrected total energy
-89.0166
eV
Raw total energy
-78.3523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0833
eV
DOS at Fermi level
4.1006
Total magnetisation
1.0621
μB

Additional Information

Prototype ID

A3B8_66_spg12

Decomposition

VO3 V2O5

Computed at

2023-03-16 09:19:48.859684

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: agm005508519).

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 agm005508519
data_agm005508519
_cell_length_a     9.23435
_cell_length_b     9.23435
_cell_length_c     5.78163
_cell_angle_alpha  78.76736
_cell_angle_beta   78.76736
_cell_angle_gamma  17.72828
_cell_volume       147.17929
_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 0.00000 0.00000 0.50000 1.00000
  V2 V 0.17820 0.17820 0.68084 1.00000
  V3 V 0.82180 0.82180 0.31916 1.00000
  O1 O 0.45826 0.45826 0.69201 1.00000
  O2 O 0.54174 0.54174 0.30799 1.00000
  O3 O 0.08648 0.08648 0.65309 1.00000
  O4 O 0.91352 0.91352 0.34691 1.00000
  O5 O 0.68257 0.68257 0.87383 1.00000
  O6 O 0.31743 0.31743 0.12617 1.00000
  O7 O 0.29385 0.29385 0.56729 1.00000
  O8 O 0.70615 0.70615 0.43271 1.00000
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