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HEAS Data Platform · Materials Science Database

Li2VCrO4

Alexandria ALEX

Alex-ID: agm005258376 · Space group: P-1 (#2)

Basic Information

Formula
Li2VCrO4
Alex-ID
agm005258376
Elements
4
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
150.47
ų
Cell a
5.1531
Å
Cell b
5.1683
Å
Cell c
5.9967
Å
α angle
106.78
°
β angle
90.06
°
γ angle
99.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2VCrO4
Li
4.00 · 25.0%
V
2.00 · 12.5%
Cr
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-2.4227
eV/atom
Corrected total energy
-123.5678
eV
Raw total energy
-110.5595
eV

Electronic Structure

Indirect band gap
1.8948
eV
Direct band gap
1.8984
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABC2D4_70_spg1

Decomposition

LiVO2 LiCrO2

Computed at

2023-05-07 03:55:16.712126

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: agm005258376).

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 agm005258376
data_agm005258376
_cell_length_a     5.15307
_cell_length_b     5.16834
_cell_length_c     5.99669
_cell_angle_alpha  106.77601
_cell_angle_beta   90.06416
_cell_angle_gamma  99.79464
_cell_volume       150.46899
_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 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.49571 0.00311 0.75657 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  Li4 Li 0.50429 0.99689 0.24343 1.00000
  V1 V 0.74948 0.49964 0.62438 1.00000
  V2 V 0.25052 0.50036 0.37562 1.00000
  Cr1 Cr 0.24960 0.49978 0.87631 1.00000
  Cr2 Cr 0.75040 0.50022 0.12369 1.00000
  O1 O 0.87924 0.27419 0.82116 1.00000
  O2 O 0.61981 0.72553 0.93362 1.00000
  O3 O 0.37678 0.27197 0.57129 1.00000
  O4 O 0.12216 0.72788 0.68482 1.00000
  O5 O 0.87784 0.27212 0.31518 1.00000
  O6 O 0.62322 0.72803 0.42871 1.00000
  O7 O 0.38019 0.27447 0.06638 1.00000
  O8 O 0.12076 0.72581 0.17884 1.00000
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