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HEAS Data Platform · Materials Science Database

Li4VCr3O8

Alexandria ALEX

Alex-ID: agm005253289 · Space group: C2/m (#12)

Basic Information

Formula
Li4VCr3O8
Alex-ID
agm005253289
Elements
4
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
149.49
ų
Cell a
5.9547
Å
Cell b
5.9547
Å
Cell c
5.1642
Å
α angle
73.14
°
β angle
73.14
°
γ angle
60.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4VCr3O8
Li
4.00 · 25.0%
V
1.00 · 6.3%
Cr
3.00 · 18.8%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-2.4045
eV/atom
Corrected total energy
-123.7822
eV
Raw total energy
-110.4428
eV

Electronic Structure

Indirect band gap
2.0109
eV
Direct band gap
2.1298
eV
DOS at Fermi level
0.0000
Total magnetisation
11.0000
μB

Additional Information

Prototype ID

AB3C4D8_84_spg12

Decomposition

LiVO2 LiCrO2

Computed at

2023-05-07 04:19:18.645817

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: agm005253289).

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 agm005253289
data_agm005253289
_cell_length_a     5.95468
_cell_length_b     5.95468
_cell_length_c     5.16424
_cell_angle_alpha  73.13850
_cell_angle_beta   73.13850
_cell_angle_gamma  60.04533
_cell_volume       149.48674
_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 0.24886 0.24886 0.50663 1.00000
  Li2 Li 0.75114 0.75114 0.49337 1.00000
  Li3 Li 0.50000 0.00000 0.00000 1.00000
  Li4 Li 0.00000 0.50000 0.00000 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.24946 0.75054 0.50000 1.00000
  Cr3 Cr 0.75054 0.24946 0.50000 1.00000
  O1 O 0.61320 0.61320 0.26079 1.00000
  O2 O 0.38680 0.38680 0.73921 1.00000
  O3 O 0.11216 0.11216 0.25777 1.00000
  O4 O 0.88784 0.88784 0.74223 1.00000
  O5 O 0.36100 0.86521 0.75643 1.00000
  O6 O 0.63900 0.13479 0.24357 1.00000
  O7 O 0.13479 0.63900 0.24357 1.00000
  O8 O 0.86521 0.36100 0.75643 1.00000
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