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HEAS Data Platform · Materials Science Database

VGa2O5

Alexandria ALEX

Alex-ID: agm003274875 · Space group: C2/c (#15)

Basic Information

Formula
VGa2O5
Alex-ID
agm003274875
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
166.05
ų
Cell a
5.0517
Å
Cell b
5.6202
Å
Cell c
6.9876
Å
α angle
108.19
°
β angle
90.00
°
γ angle
116.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VGa2O5
V
2.00 · 12.5%
Ga
4.00 · 25.0%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0384
eV/atom
Formation energy
-2.3021
eV/atom
Corrected total energy
-116.7699
eV
Raw total energy
-106.3830
eV

Electronic Structure

Indirect band gap
1.6486
eV
Direct band gap
1.8241
eV
DOS at Fermi level
0.0000
Total magnetisation
1.9993
μB

Additional Information

Prototype ID

AB2C5_212_spg9

Decomposition

Ga2O3 VO2

Computed at

2022-01-14 01:34:52

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: agm003274875).

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 agm003274875
data_agm003274875
_cell_length_a     5.05166
_cell_length_b     5.62024
_cell_length_c     6.98763
_cell_angle_alpha  108.19299
_cell_angle_beta   90.00000
_cell_angle_gamma  116.70625
_cell_volume       166.04906
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.63355 0.27259 0.72822 1.00000
  Ga2 Ga 0.63904 0.27259 0.22822 1.00000
  Ga3 Ga 0.36096 0.72741 0.77178 1.00000
  Ga4 Ga 0.36645 0.72741 0.27178 1.00000
  O1 O 0.79800 0.00000 0.75000 1.00000
  O2 O 0.20200 0.00000 0.25000 1.00000
  O3 O 0.42271 0.17686 0.95456 1.00000
  O4 O 0.75415 0.17686 0.45456 1.00000
  O5 O 0.24585 0.82314 0.54544 1.00000
  O6 O 0.57729 0.82314 0.04544 1.00000
  O7 O 0.33074 0.36225 0.64658 1.00000
  O8 O 0.96850 0.63775 0.85342 1.00000
  O9 O 0.03150 0.36225 0.14658 1.00000
  O10 O 0.66926 0.63775 0.35342 1.00000
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