Navigation

HEAS Data Platform · Materials Science Database

LiV4O8

Alexandria ALEX

Alex-ID: agm005281245 · Space group: C2 (#5)

Basic Information

Formula
LiV4O8
Alex-ID
agm005281245
Elements
3
Sites
13
Space group
C2 (#5)
Crystal system
monoclinic
Volume
168.26
ų
Cell a
5.4816
Å
Cell b
5.4816
Å
Cell c
6.2422
Å
α angle
88.46
°
β angle
88.46
°
γ angle
116.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiV4O8
Li
1.00 · 7.7%
V
4.00 · 30.8%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2575
eV/atom
Formation energy
-2.2270
eV/atom
Corrected total energy
-107.0053
eV
Raw total energy
-94.6590
eV

Electronic Structure

Indirect band gap
1.0558
eV
Direct band gap
1.0821
eV
DOS at Fermi level
-0.0102
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB4C8_127_spg5

Decomposition

Li3VO4 VO2 V3O5

Computed at

2023-05-06 13:44:38.059003

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: agm005281245).

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 agm005281245
data_agm005281245
_cell_length_a     5.48165
_cell_length_b     5.48165
_cell_length_c     6.24222
_cell_angle_alpha  88.46426
_cell_angle_beta   88.46426
_cell_angle_gamma  116.07796
_cell_volume       168.25798
_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 0.84411 0.15589 0.00000 1.00000
  V1 V 0.06265 0.92614 0.73260 1.00000
  V2 V 0.07386 0.93735 0.26740 1.00000
  V3 V 0.58513 0.41487 0.00000 1.00000
  V4 V 0.39572 0.60428 0.50000 1.00000
  O1 O 0.70533 0.31122 0.79086 1.00000
  O2 O 0.68878 0.29467 0.20914 1.00000
  O3 O 0.79692 0.78536 0.99102 1.00000
  O4 O 0.77901 0.77699 0.49056 1.00000
  O5 O 0.21464 0.20308 0.00898 1.00000
  O6 O 0.22301 0.22099 0.50944 1.00000
  O7 O 0.28263 0.74178 0.71812 1.00000
  O8 O 0.25822 0.71737 0.28188 1.00000
Get direct link