V3GaO9

Alexandria ALEX

Alex-ID: agm005997368 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

V3GaO9

Alex-ID

agm005997368

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

415.85

Å³

Cell a

7.0671

Cell b

7.9646

Cell c

9.0439

α angle

73.25

β angle

67.00

γ angle

63.66

Composition

Element Composition (atomic fraction)

Composition Info

Formula

V3GaO9

6.00 · 23.1%

2.00 · 7.7%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.0041

eV/atom

Formation energy

-2.3056

eV/atom

Corrected total energy

-209.9629

Raw total energy

-187.2296

Electronic Structure

Indirect band gap

2.4769

Direct band gap

2.5413

DOS at Fermi level

0.0000

Total magnetisation

0.0004

μB

Additional Information

Prototype ID

AB3C9_33_spg9

Decomposition

V2O5 VGaO4

Computed at

2023-08-10 09:18:12.905166

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: agm005997368).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005997368
data_agm005997368
_cell_length_a     7.06714
_cell_length_b     7.96456
_cell_length_c     9.04389
_cell_angle_alpha  73.24675
_cell_angle_beta   67.00112
_cell_angle_gamma  63.66228
_cell_volume       415.85208
_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 0.77776 0.56513 0.67481 1.00000
  V2 V 0.98231 0.06513 0.17481 1.00000
  V3 V 0.02190 0.93607 0.81416 1.00000
  V4 V 0.22787 0.43607 0.31416 1.00000
  V5 V 0.52299 0.25042 0.74427 1.00000
  V6 V 0.48233 0.75042 0.24427 1.00000
  Ga1 Ga 0.00282 0.50052 0.99465 1.00000
  Ga2 Ga 0.50202 0.00052 0.49465 1.00000
  O1 O 0.36255 0.19798 0.33523 1.00000
  O2 O 0.10424 0.69798 0.83523 1.00000
  O3 O 0.28477 0.29882 0.90126 1.00000
  O4 O 0.51515 0.79882 0.40126 1.00000
  O5 O 0.20149 0.01296 0.65143 1.00000
  O6 O 0.13412 0.51296 0.15143 1.00000
  O7 O 0.72120 0.70278 0.08781 1.00000
  O8 O 0.48821 0.20278 0.58781 1.00000
  O9 O 0.80242 0.98879 0.33772 1.00000
  O10 O 0.87107 0.48879 0.83772 1.00000
  O11 O 0.64132 0.80305 0.65398 1.00000
  O12 O 0.90165 0.30305 0.15398 1.00000
  O13 O 0.40449 0.55047 0.30115 1.00000
  O14 O 0.74389 0.05047 0.80115 1.00000
  O15 O 0.60324 0.44911 0.68685 1.00000
  O16 O 0.26080 0.94911 0.18685 1.00000
  O17 O 0.00091 0.00141 0.99451 1.00000
  O18 O 0.00318 0.50141 0.49451 1.00000

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