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VO

Alexandria ALEX

Alex-ID: agm004459798 · Space group: Pmmn (#59)

Basic Information

Formula
VO
Alex-ID
agm004459798
Elements
2
Sites
12
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
152.40
ų
Cell a
3.1913
Å
Cell b
4.7683
Å
Cell c
10.0149
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VO
V
6.00 · 50.0%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3296
eV/atom
Formation energy
-1.7475
eV/atom
Corrected total energy
-105.4309
eV
Raw total energy
-91.1251
eV

Electronic Structure

Indirect band gap
0.0137
eV
Direct band gap
0.0137
eV
DOS at Fermi level
0.8837
Total magnetisation
13.9618
μB

Additional Information

Prototype ID

AB_2157_spg59

Decomposition

V2O3 V

Computed at

2022-05-30 10:55:10.483010

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: agm004459798).

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 agm004459798
data_agm004459798
_cell_length_a     3.19126
_cell_length_b     4.76829
_cell_length_c     10.01494
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       152.39592
_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 0.74586 0.81874 1.00000
  V2 V 0.50000 0.25414 0.68126 1.00000
  V3 V 0.50000 0.25414 0.31874 1.00000
  V4 V 0.00000 0.74586 0.18126 1.00000
  V5 V 0.00000 0.70532 0.50000 1.00000
  V6 V 0.50000 0.29468 0.00000 1.00000
  O1 O 0.00000 0.98656 0.64361 1.00000
  O2 O 0.50000 0.01344 0.85639 1.00000
  O3 O 0.50000 0.01344 0.14361 1.00000
  O4 O 0.00000 0.98656 0.35639 1.00000
  O5 O 0.00000 0.54535 0.00000 1.00000
  O6 O 0.50000 0.45465 0.50000 1.00000
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