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V7O3

Alexandria ALEX

Alex-ID: agm005507023 · Space group: C2/m (#12)

Basic Information

Formula
V7O3
Alex-ID
agm005507023
Elements
2
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
140.54
ų
Cell a
5.3343
Å
Cell b
5.3343
Å
Cell c
8.8606
Å
α angle
87.75
°
β angle
87.75
°
γ angle
33.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V7O3
V
7.00 · 70.0%
O
3.00 · 30.0%

Energy & Stability

Energy above hull
0.7120
eV/atom
Formation energy
-0.5343
eV/atom
Corrected total energy
-84.0476
eV
Raw total energy
-70.1667
eV

Electronic Structure

Indirect band gap
0.6287
eV
Direct band gap
0.6432
eV
DOS at Fermi level
-0.1723
Total magnetisation
14.9856
μB

Additional Information

Prototype ID

A3B7_45_spg12

Decomposition

V2O3 V

Computed at

2023-03-20 12:02:04.498724

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: agm005507023).

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 agm005507023
data_agm005507023
_cell_length_a     5.33430
_cell_length_b     5.33430
_cell_length_c     8.86057
_cell_angle_alpha  87.75063
_cell_angle_beta   87.75063
_cell_angle_gamma  33.90932
_cell_volume       140.53718
_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 0.50000 0.50000 1.00000
  V2 V 0.36184 0.36184 0.08141 1.00000
  V3 V 0.63816 0.63816 0.91859 1.00000
  V4 V 0.20354 0.20354 0.62950 1.00000
  V5 V 0.79646 0.79646 0.37050 1.00000
  V6 V 0.07579 0.07579 0.23210 1.00000
  V7 V 0.92421 0.92421 0.76790 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.71766 0.71766 0.14581 1.00000
  O3 O 0.28234 0.28234 0.85419 1.00000
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