LiV2(OF)3

Alexandria ALEX

Alex-ID: agm005287217 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

LiV2(OF)3

Alex-ID

agm005287217

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

310.13

Å³

Cell a

5.0962

Cell b

5.1151

Cell c

13.5654

α angle

88.01

β angle

88.64

γ angle

61.35

Composition

Element Composition (atomic fraction)

Composition Info

Formula

LiV2(OF)3

3.00 · 11.1%

6.00 · 22.2%

9.00 · 33.3%

Energy & Stability

Energy above hull

0.0904

eV/atom

Formation energy

-2.7293

eV/atom

Corrected total energy

-191.5538

Raw total energy

-175.1412

Electronic Structure

Indirect band gap

1.0863

Direct band gap

1.1073

DOS at Fermi level

-0.0150

Total magnetisation

6.0000

μB

Additional Information

Prototype ID

AB2C3D3_42_spg1

Decomposition

Li3VF6 V4O9 LiVF4

Computed at

2023-05-11 01:24:29.458381

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: agm005287217).

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 agm005287217
data_agm005287217
_cell_length_a     5.09619
_cell_length_b     5.11508
_cell_length_c     13.56540
_cell_angle_alpha  88.00764
_cell_angle_beta   88.64006
_cell_angle_gamma  61.35386
_cell_volume       310.13424
_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 0.66261 0.67069 0.45884 1.00000
  Li2 Li 0.37129 0.33029 0.12843 1.00000
  Li3 Li 0.01200 0.97652 0.79765 1.00000
  V1 V 0.95693 0.99732 0.50069 1.00000
  V2 V 0.70963 0.68085 0.16730 1.00000
  V3 V 0.63897 0.69421 0.67887 1.00000
  V4 V 0.34993 0.30775 0.83223 1.00000
  V5 V 0.05225 0.96180 0.01176 1.00000
  V6 V 0.31648 0.31920 0.34616 1.00000
  O1 O 0.90508 0.75027 0.57667 1.00000
  O2 O 0.00026 0.58346 0.24596 1.00000
  O3 O 0.72900 0.96885 0.08402 1.00000
  O4 O 0.62709 0.97757 0.74807 1.00000
  O5 O 0.37608 0.59860 0.75029 1.00000
  O6 O 0.66806 0.04523 0.40784 1.00000
  O7 O 0.35610 0.71868 0.07897 1.00000
  O8 O 0.25091 0.08429 0.90802 1.00000
  O9 O 0.05029 0.28711 0.41909 1.00000
  F1 F 0.98558 0.33613 0.07982 1.00000
  F2 F 0.70261 0.36031 0.57509 1.00000
  F3 F 0.69274 0.24638 0.90895 1.00000
  F4 F 0.32577 0.93443 0.58111 1.00000
  F5 F 0.57194 0.41162 0.24383 1.00000
  F6 F 0.29107 0.66971 0.41702 1.00000
  F7 F 0.06557 0.67259 0.91423 1.00000
  F8 F 0.39330 0.01182 0.24468 1.00000
  F9 F 0.99117 0.35916 0.74421 1.00000

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