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LiVCrO4

Alexandria ALEX

Alex-ID: agm005059617 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
LiVCrO4
Alex-ID
agm005059617
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
144.87
ų
Cell a
6.0531
Å
Cell b
5.8483
Å
Cell c
5.8483
Å
α angle
61.10
°
β angle
58.84
°
γ angle
58.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiVCrO4
Li
2.00 · 14.3%
V
2.00 · 14.3%
Cr
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0754
eV/atom
Formation energy
-2.3706
eV/atom
Corrected total energy
-114.1654
eV
Raw total energy
-101.1571
eV

Electronic Structure

Indirect band gap
0.9708
eV
Direct band gap
0.9744
eV
DOS at Fermi level
-0.0284
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABCD4_9_spg74

Decomposition

LiVCrO4

Computed at

2022-07-15 12:14:27.432992

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: agm005059617).

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 agm005059617
data_agm005059617
_cell_length_a     6.05305
_cell_length_b     5.84834
_cell_length_c     5.84834
_cell_angle_alpha  61.09777
_cell_angle_beta   58.83517
_cell_angle_gamma  58.83517
_cell_volume       144.87301
_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 0.50000 0.50000 1.00000
  V1 V 0.62063 0.62937 0.12937 1.00000
  V2 V 0.37937 0.37063 0.87063 1.00000
  Cr1 Cr 0.50000 0.00000 0.50000 1.00000
  Cr2 Cr 0.00000 0.00000 0.50000 1.00000
  O1 O 0.74612 0.77434 0.73341 1.00000
  O2 O 0.25388 0.76659 0.72566 1.00000
  O3 O 0.74612 0.23341 0.27434 1.00000
  O4 O 0.25388 0.22566 0.26659 1.00000
  O5 O 0.25114 0.74929 0.24929 1.00000
  O6 O 0.75027 0.74929 0.24929 1.00000
  O7 O 0.24973 0.25071 0.75071 1.00000
  O8 O 0.74886 0.25071 0.75071 1.00000
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