Li2VCr3O8

Alexandria ALEX

Alex-ID: agm005235584 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Li2VCr3O8

Alex-ID

agm005235584

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

301.60

Å³

Cell a

5.2722

Cell b

7.7971

Cell c

7.8400

α angle

95.08

β angle

94.65

γ angle

108.92

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li2VCr3O8

4.00 · 14.3%

2.00 · 7.1%

6.00 · 21.4%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0925

eV/atom

Formation energy

-2.3134

eV/atom

Corrected total energy

-227.7388

Raw total energy

-201.0601

Electronic Structure

Indirect band gap

0.8999

Direct band gap

0.9377

DOS at Fermi level

-0.0827

Total magnetisation

18.0000

μB

Additional Information

Prototype ID

AB2C3D8_124_spg1

Decomposition

Li3VO4 LiVO3 Cr2O3

Computed at

2023-05-11 09:11:33.186312

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: agm005235584).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005235584
data_agm005235584
_cell_length_a     5.27215
_cell_length_b     7.79707
_cell_length_c     7.83996
_cell_angle_alpha  95.08285
_cell_angle_beta   94.64534
_cell_angle_gamma  108.92225
_cell_volume       301.59954
_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 0.01778 0.00542 0.99127 1.00000
  Li2 Li 0.24537 0.22720 0.74949 1.00000
  Li3 Li 0.50868 0.51016 0.52527 1.00000
  Li4 Li 0.77589 0.77043 0.26560 1.00000
  V1 V 0.92502 0.42413 0.31029 1.00000
  V2 V 0.21588 0.68058 0.05846 1.00000
  Cr1 Cr 0.79125 0.31699 0.93567 1.00000
  Cr2 Cr 0.69940 0.18034 0.56378 1.00000
  Cr3 Cr 0.54246 0.06365 0.18729 1.00000
  Cr4 Cr 0.04772 0.56943 0.68467 1.00000
  Cr5 Cr 0.45338 0.93190 0.80908 1.00000
  Cr6 Cr 0.30088 0.81671 0.43600 1.00000
  O1 O 0.42830 0.14474 0.96576 1.00000
  O2 O 0.33440 0.03054 0.60620 1.00000
  O3 O 0.67939 0.39645 0.71600 1.00000
  O4 O 0.58452 0.29166 0.35103 1.00000
  O5 O 0.08044 0.77645 0.86798 1.00000
  O6 O 0.91740 0.63857 0.45765 1.00000
  O7 O 0.84083 0.53786 0.11583 1.00000
  O8 O 0.82802 0.10650 0.78610 1.00000
  O9 O 0.17009 0.88886 0.20547 1.00000
  O10 O 0.17483 0.48027 0.90400 1.00000
  O11 O 0.07280 0.36172 0.51409 1.00000
  O12 O 0.92149 0.22946 0.15434 1.00000
  O13 O 0.41297 0.71626 0.64043 1.00000
  O14 O 0.30807 0.59777 0.26866 1.00000
  O15 O 0.66361 0.96792 0.39068 1.00000
  O16 O 0.55915 0.83804 0.03891 1.00000

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