Navigation

HEAS Data Platform · Materials Science Database

Li3VO12

Alexandria ALEX

Alex-ID: agm005233822 · Space group: P1 (#1)

Basic Information

Formula
Li3VO12
Alex-ID
agm005233822
Elements
3
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
198.54
ų
Cell a
5.7128
Å
Cell b
5.8970
Å
Cell c
6.0681
Å
α angle
92.17
°
β angle
91.14
°
γ angle
103.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3VO12
Li
3.00 · 18.8%
V
1.00 · 6.3%
O
12.00 · 75.0%

Energy & Stability

Energy above hull
0.2213
eV/atom
Formation energy
-1.3083
eV/atom
Corrected total energy
-95.2918
eV
Raw total energy
-85.1824
eV

Electronic Structure

Indirect band gap
0.2882
eV
Direct band gap
0.3540
eV
DOS at Fermi level
1.3051
Total magnetisation
2.0398
μB

Additional Information

Prototype ID

AB3C12_53_spg1

Decomposition

Li3VO4 LiVO3 LiO8

Computed at

2023-05-07 06:58:02.890351

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: agm005233822).

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 agm005233822
data_agm005233822
_cell_length_a     5.71277
_cell_length_b     5.89702
_cell_length_c     6.06814
_cell_angle_alpha  92.17328
_cell_angle_beta   91.14070
_cell_angle_gamma  103.51078
_cell_volume       198.53834
_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 0.03985 0.46959 0.37825 1.00000
  Li2 Li 0.41316 0.00598 0.47703 1.00000
  Li3 Li 0.55345 0.70028 0.03049 1.00000
  V1 V 0.14204 0.24830 0.91577 1.00000
  O1 O 0.14684 0.35181 0.66449 1.00000
  O2 O 0.81960 0.19803 0.02181 1.00000
  O3 O 0.26123 0.44980 0.12141 1.00000
  O4 O 0.31883 0.99884 0.95913 1.00000
  O5 O 0.38882 0.88120 0.79171 1.00000
  O6 O 0.05592 0.82613 0.36636 1.00000
  O7 O 0.85942 0.98625 0.94309 1.00000
  O8 O 0.61294 0.42548 0.82545 1.00000
  O9 O 0.65841 0.32889 0.46779 1.00000
  O10 O 0.65451 0.82593 0.34791 1.00000
  O11 O 0.87948 0.93752 0.42293 1.00000
  O12 O 0.70495 0.49306 0.63384 1.00000
Get direct link