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LiV2O4

Alexandria ALEX

Alex-ID: agm005238528 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
LiV2O4
Alex-ID
agm005238528
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
148.47
ų
Cell a
5.9368
Å
Cell b
5.9368
Å
Cell c
5.9368
Å
α angle
120.70
°
β angle
118.80
°
γ angle
90.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiV2O4
Li
2.00 · 14.3%
V
4.00 · 28.6%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0640
eV/atom
Formation energy
-2.4355
eV/atom
Corrected total energy
-114.0643
eV
Raw total energy
-101.7179
eV

Electronic Structure

Indirect band gap
0.7494
eV
Direct band gap
0.9324
eV
DOS at Fermi level
-0.0271
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C4_6_spg74

Decomposition

Li3VO4 V2O3 V3O5

Computed at

2023-05-06 16:24:55.833729

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: agm005238528).

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 agm005238528
data_agm005238528
_cell_length_a     5.93681
_cell_length_b     5.93681
_cell_length_c     5.93681
_cell_angle_alpha  120.70031
_cell_angle_beta   118.79587
_cell_angle_gamma  90.44473
_cell_volume       148.46790
_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 0.50000 0.50000 0.50000 1.00000
  Li2 Li 0.50000 0.00000 0.00000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  V2 V 0.50000 0.00000 0.50000 1.00000
  V3 V 0.87900 0.62900 0.25000 1.00000
  V4 V 0.12100 0.37100 0.75000 1.00000
  O1 O 0.74787 0.75568 0.50781 1.00000
  O2 O 0.24959 0.76189 0.48770 1.00000
  O3 O 0.77420 0.76189 0.01230 1.00000
  O4 O 0.25213 0.75994 0.00781 1.00000
  O5 O 0.74787 0.24006 0.99219 1.00000
  O6 O 0.22580 0.23811 0.98770 1.00000
  O7 O 0.75041 0.23811 0.51230 1.00000
  O8 O 0.25213 0.24432 0.49219 1.00000
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