Navigation

HEAS Data Platform · Materials Science Database

Li2VGa3O8

Alexandria ALEX

Alex-ID: agm005243953 · Space group: P1 (#1)

Basic Information

Formula
Li2VGa3O8
Alex-ID
agm005243953
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
191.18
ų
Cell a
5.2263
Å
Cell b
5.5085
Å
Cell c
6.6414
Å
α angle
89.77
°
β angle
89.52
°
γ angle
89.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2VGa3O8
Li
2.00 · 14.3%
V
1.00 · 7.1%
Ga
3.00 · 21.4%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0779
eV/atom
Formation energy
-2.2953
eV/atom
Corrected total energy
-93.8337
eV
Raw total energy
-86.5333
eV

Electronic Structure

Indirect band gap
2.5828
eV
Direct band gap
2.5865
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C3D8_37_spg1

Decomposition

LiGa5O8 LiVO3 Li3VO4

Computed at

2023-05-06 16:03:23.315681

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: agm005243953).

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 agm005243953
data_agm005243953
_cell_length_a     5.22628
_cell_length_b     5.50846
_cell_length_c     6.64136
_cell_angle_alpha  89.76939
_cell_angle_beta   89.52011
_cell_angle_gamma  89.49749
_cell_volume       191.18079
_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
  Li1 Li 0.49459 0.10147 0.62785 1.00000
  Li2 Li 0.00382 0.43144 0.12592 1.00000
  V1 V 0.50087 0.08054 0.12427 1.00000
  Ga1 Ga 0.99270 0.41966 0.62609 1.00000
  Ga2 Ga 0.47976 0.57091 0.39085 1.00000
  Ga3 Ga 0.01460 0.91393 0.85762 1.00000
  O1 O 0.17211 0.07936 0.08337 1.00000
  O2 O 0.12311 0.10501 0.65354 1.00000
  O3 O 0.60998 0.37325 0.16895 1.00000
  O4 O 0.63949 0.42195 0.59880 1.00000
  O5 O 0.13500 0.53598 0.38671 1.00000
  O6 O 0.06361 0.59048 0.86395 1.00000
  O7 O 0.56890 0.89779 0.33649 1.00000
  O8 O 0.65451 0.97836 0.90550 1.00000
Get direct link