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Li2VO2F

Alexandria ALEX

Alex-ID: agm005228571 · Space group: C2/m (#12)

Basic Information

Formula
Li2VO2F
Alex-ID
agm005228571
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
111.64
ų
Cell a
5.1583
Å
Cell b
5.1583
Å
Cell c
8.4526
Å
α angle
66.24
°
β angle
66.24
°
γ angle
33.17
°

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
0.0464
eV/atom
Formation energy
-2.6539
eV/atom
Corrected total energy
-80.4137
eV
Raw total energy
-74.2405
eV

Electronic Structure

Indirect band gap
1.4738
eV
Direct band gap
1.7430
eV
DOS at Fermi level
-0.0001
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D2_485_spg12

Decomposition

LiVO2 LiF

Computed at

2023-04-21 15:13:35.991950

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: agm005228571).

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 agm005228571
data_agm005228571
_cell_length_a     5.15826
_cell_length_b     5.15826
_cell_length_c     8.45262
_cell_angle_alpha  66.23785
_cell_angle_beta   66.23785
_cell_angle_gamma  33.16715
_cell_volume       111.63883
_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 0.50000 1.00000
  Li2 Li 0.50000 0.50000 0.00000 1.00000
  Li3 Li 0.15194 0.15194 0.17307 1.00000
  Li4 Li 0.84806 0.84806 0.82693 1.00000
  V1 V 0.16260 0.16260 0.66785 1.00000
  V2 V 0.83740 0.83740 0.33215 1.00000
  O1 O 0.17794 0.17794 0.41507 1.00000
  O2 O 0.82206 0.82206 0.58493 1.00000
  O3 O 0.48885 0.48885 0.24824 1.00000
  O4 O 0.51115 0.51115 0.75176 1.00000
  F1 F 0.82980 0.82980 0.08422 1.00000
  F2 F 0.17020 0.17020 0.91578 1.00000
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