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VGaO4

Alexandria ALEX

Alex-ID: agm002173979 · Space group: C2/m (#12)

Basic Information

Formula
VGaO4
Alex-ID
agm002173979
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
141.52
ų
Cell a
3.6739
Å
Cell b
6.3878
Å
Cell c
6.6032
Å
α angle
106.78
°
β angle
90.00
°
γ angle
106.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VGaO4
O
8.00 · 66.7%
Ga
2.00 · 16.7%
V
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0492
eV/atom
Formation energy
-2.2668
eV/atom
Corrected total energy
-91.1628
eV
Raw total energy
-82.1805
eV

Electronic Structure

Indirect band gap
2.2200
eV
Direct band gap
2.3734
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_98_spg12

Decomposition

VGaO4

Computed at

2018-06-16 00:05:47

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: agm002173979).

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 agm002173979
data_agm002173979
_cell_length_a     3.67386
_cell_length_b     6.38782
_cell_length_c     6.60324
_cell_angle_alpha  106.77645
_cell_angle_beta   89.99847
_cell_angle_gamma  106.71662
_cell_volume       141.51558
_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
  O1 O 0.86451 0.73251 0.50400 1.00000
  O2 O 0.13176 0.26750 0.49600 1.00000
  O3 O 0.94705 0.89776 0.14283 1.00000
  O4 O 0.04925 0.10224 0.85720 1.00000
  O5 O 0.25359 0.51096 0.15318 1.00000
  O6 O 0.74258 0.48904 0.84680 1.00000
  O7 O 0.36872 0.74109 0.80443 1.00000
  O8 O 0.62754 0.25893 0.19558 1.00000
  Ga1 Ga 0.19576 0.39559 0.80430 1.00000
  Ga2 Ga 0.80032 0.60438 0.19569 1.00000
  V1 V 0.09733 0.19867 0.22872 1.00000
  V2 V 0.89871 0.80133 0.77128 1.00000
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