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HEAS Data Platform · Materials Science Database

Li2VCrO4

Alexandria ALEX

Alex-ID: agm005259247 · Space group: Imma (#74)

Basic Information

Formula
Li2VCrO4
Alex-ID
agm005259247
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
150.66
ų
Cell a
5.9648
Å
Cell b
5.9648
Å
Cell c
5.9648
Å
α angle
119.50
°
β angle
119.97
°
γ angle
90.47
°

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
0.0148
eV/atom
Formation energy
-2.4110
eV/atom
Corrected total energy
-123.3814
eV
Raw total energy
-110.3731
eV

Electronic Structure

Indirect band gap
1.3024
eV
Direct band gap
1.3024
eV
DOS at Fermi level
-0.0015
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABC2D4_797_spg5

Decomposition

LiVO2 LiCrO2

Computed at

2023-05-07 03:47:46.391398

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: agm005259247).

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 agm005259247
data_agm005259247
_cell_length_a     5.96484
_cell_length_b     5.96484
_cell_length_c     5.96484
_cell_angle_alpha  119.49872
_cell_angle_beta   119.96546
_cell_angle_gamma  90.46514
_cell_volume       150.66500
_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 0.00000 0.00000 0.50000 1.00000
  Li3 Li 0.50000 0.00000 0.50000 1.00000
  Li4 Li 0.00000 0.50000 0.00000 1.00000
  V1 V 0.50000 0.00000 0.00000 1.00000
  V2 V 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.00000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.50000 0.00000 1.00000
  O1 O 0.74228 0.26007 0.01779 1.00000
  O2 O 0.27004 0.25805 0.01199 1.00000
  O3 O 0.74607 0.25805 0.48801 1.00000
  O4 O 0.25772 0.27552 0.51779 1.00000
  O5 O 0.74228 0.72448 0.48221 1.00000
  O6 O 0.25393 0.74195 0.51199 1.00000
  O7 O 0.72996 0.74195 0.98801 1.00000
  O8 O 0.25772 0.73993 0.98221 1.00000
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