Li8VO6

Alexandria ALEX

Alex-ID: agm005282971 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Li8VO6

Alex-ID

agm005282971

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

254.66

Å³

Cell a

5.3902

Cell b

5.3976

Cell c

10.4904

α angle

89.97

β angle

104.66

γ angle

119.33

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li8VO6

16.00 · 53.3%

2.00 · 6.7%

12.00 · 40.0%

Energy & Stability

Energy above hull

0.0266

eV/atom

Formation energy

-2.2048

eV/atom

Corrected total energy

-174.5023

Raw total energy

-162.7108

Electronic Structure

Indirect band gap

1.7388

Direct band gap

1.7678

DOS at Fermi level

0.0000

Total magnetisation

2.0000

μB

Additional Information

Prototype ID

AB6C8_319_spg2

Decomposition

Li3VO4 LiVO2 Li2O

Computed at

2023-05-14 04:35:59.747986

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: agm005282971).

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 agm005282971
data_agm005282971
_cell_length_a     5.39023
_cell_length_b     5.39764
_cell_length_c     10.49038
_cell_angle_alpha  89.97283
_cell_angle_beta   104.65785
_cell_angle_gamma  119.32895
_cell_volume       254.65724
_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 0.33332 0.15511 0.51024 1.00000
  Li2 Li 0.36128 0.68434 0.01093 1.00000
  Li3 Li 0.63872 0.31566 0.98907 1.00000
  Li4 Li 0.66668 0.84489 0.48976 1.00000
  Li5 Li 0.23884 0.30937 0.82135 1.00000
  Li6 Li 0.23462 0.81620 0.32199 1.00000
  Li7 Li 0.10443 0.91104 0.67922 1.00000
  Li8 Li 0.09845 0.41590 0.17252 1.00000
  Li9 Li 0.48906 0.57007 0.67526 1.00000
  Li10 Li 0.49089 0.08343 0.18019 1.00000
  Li11 Li 0.50911 0.91657 0.81981 1.00000
  Li12 Li 0.51094 0.42993 0.32474 1.00000
  Li13 Li 0.90155 0.58410 0.82748 1.00000
  Li14 Li 0.89557 0.08896 0.32078 1.00000
  Li15 Li 0.76538 0.18380 0.67801 1.00000
  Li16 Li 0.76116 0.69063 0.17865 1.00000
  V1 V 0.00000 0.50000 0.50000 1.00000
  V2 V 0.00000 0.00000 0.00000 1.00000
  O1 O 0.08974 0.23669 0.61776 1.00000
  O2 O 0.08972 0.75289 0.11556 1.00000
  O3 O 0.23242 0.96658 0.88148 1.00000
  O4 O 0.22203 0.47346 0.38467 1.00000
  O5 O 0.62090 0.64714 0.88329 1.00000
  O6 O 0.61881 0.15147 0.38281 1.00000
  O7 O 0.38119 0.84853 0.61719 1.00000
  O8 O 0.37910 0.35286 0.11671 1.00000
  O9 O 0.77797 0.52654 0.61533 1.00000
  O10 O 0.76758 0.03342 0.11852 1.00000
  O11 O 0.91028 0.24711 0.88444 1.00000
  O12 O 0.91026 0.76331 0.38224 1.00000

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