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Li2VO2F

Alexandria ALEX

Alex-ID: agm005289960 · Space group: C2/m (#12)

Basic Information

Formula
Li2VO2F
Alex-ID
agm005289960
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
111.65
ų
Cell a
6.6933
Å
Cell b
6.6933
Å
Cell c
5.9503
Å
α angle
77.54
°
β angle
77.54
°
γ angle
25.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2VO2F
Li
4.00 · 33.3%
V
2.00 · 16.7%
O
4.00 · 33.3%
F
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0499
eV/atom
Formation energy
-2.6504
eV/atom
Corrected total energy
-80.3711
eV
Raw total energy
-74.1979
eV

Electronic Structure

Indirect band gap
1.4892
eV
Direct band gap
1.6827
eV
DOS at Fermi level
-0.0001
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D2_24_spg1

Decomposition

LiVO2 LiF

Computed at

2023-04-21 15:16:59.673715

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: agm005289960).

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 agm005289960
data_agm005289960
_cell_length_a     6.69332
_cell_length_b     6.69332
_cell_length_c     5.95026
_cell_angle_alpha  77.53750
_cell_angle_beta   77.53750
_cell_angle_gamma  25.43332
_cell_volume       111.64662
_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 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.50000 0.50000 0.50000 1.00000
  Li3 Li 0.16783 0.16783 0.15636 1.00000
  Li4 Li 0.83217 0.83217 0.84364 1.00000
  V1 V 0.83107 0.83107 0.32491 1.00000
  V2 V 0.16893 0.16893 0.67509 1.00000
  O1 O 0.66198 0.66198 0.90450 1.00000
  O2 O 0.33802 0.33802 0.09550 1.00000
  O3 O 0.66850 0.66850 0.43303 1.00000
  O4 O 0.33150 0.33150 0.56697 1.00000
  F1 F 0.00120 0.00120 0.74507 1.00000
  F2 F 0.99880 0.99880 0.25493 1.00000
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