Navigation

HEAS Data Platform · Materials Science Database

LiV2CrO6

Alexandria ALEX

Alex-ID: agm005249080 · Space group: P1 (#1)

Basic Information

Formula
LiV2CrO6
Alex-ID
agm005249080
Elements
4
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
202.60
ų
Cell a
5.0362
Å
Cell b
5.0401
Å
Cell c
9.6115
Å
α angle
90.15
°
β angle
105.00
°
γ angle
119.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiV2CrO6
Li
2.00 · 10.0%
V
4.00 · 20.0%
Cr
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0432
eV/atom
Formation energy
-2.4064
eV/atom
Corrected total energy
-167.1749
eV
Raw total energy
-147.9934
eV

Electronic Structure

Indirect band gap
1.1765
eV
Direct band gap
1.2231
eV
DOS at Fermi level
-0.0057
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABC2D6_2121_spg1

Decomposition

LiVCrO4 VO2

Computed at

2023-05-08 05:28:52.232618

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: agm005249080).

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 agm005249080
data_agm005249080
_cell_length_a     5.03617
_cell_length_b     5.04006
_cell_length_c     9.61149
_cell_angle_alpha  90.14973
_cell_angle_beta   104.99604
_cell_angle_gamma  119.51635
_cell_volume       202.60050
_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 0.28562 0.14501 0.42693 1.00000
  Li2 Li 0.27834 0.63651 0.92656 1.00000
  V1 V 0.99907 0.49534 0.50371 1.00000
  V2 V 0.01305 0.01408 0.00426 1.00000
  V3 V 0.48767 0.24233 0.74503 1.00000
  V4 V 0.50311 0.75713 0.24535 1.00000
  Cr1 Cr 0.80649 0.40591 0.20312 1.00000
  Cr2 Cr 0.79905 0.89560 0.70354 1.00000
  O1 O 0.38952 0.88484 0.60849 1.00000
  O2 O 0.38370 0.37104 0.10598 1.00000
  O3 O 0.74170 0.51237 0.60436 1.00000
  O4 O 0.73545 0.01630 0.10831 1.00000
  O5 O 0.09687 0.21711 0.60839 1.00000
  O6 O 0.10873 0.72615 0.10827 1.00000
  O7 O 0.86180 0.21334 0.85344 1.00000
  O8 O 0.85271 0.73754 0.34657 1.00000
  O9 O 0.21027 0.97435 0.84850 1.00000
  O10 O 0.21067 0.49540 0.35489 1.00000
  O11 O 0.61504 0.61555 0.84719 1.00000
  O12 O 0.62115 0.14408 0.34869 1.00000
Get direct link