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Li2VO2F

Alexandria ALEX

Alex-ID: agm005288040 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Li2VO2F
Alex-ID
agm005288040
Elements
4
Sites
24
Space group
Pm (#6)
Crystal system
monoclinic
Volume
231.11
ų
Cell a
3.0068
Å
Cell b
7.3507
Å
Cell c
10.4570
Å
α angle
89.45
°
β angle
89.86
°
γ angle
89.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2VO2F
Li
8.00 · 33.3%
V
4.00 · 16.7%
O
8.00 · 33.3%
F
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0952
eV/atom
Formation energy
-2.6051
eV/atom
Corrected total energy
-159.6562
eV
Raw total energy
-147.3099
eV

Electronic Structure

Indirect band gap
1.0731
eV
Direct band gap
1.1446
eV
DOS at Fermi level
-0.0147
Total magnetisation
7.9999
μB

Additional Information

Prototype ID

ABC2D2_195_spg1

Decomposition

LiVO2 LiF

Computed at

2023-05-09 15:23:58.395146

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: agm005288040).

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 agm005288040
data_agm005288040
_cell_length_a     3.00679
_cell_length_b     7.35075
_cell_length_c     10.45698
_cell_angle_alpha  89.44655
_cell_angle_beta   89.85943
_cell_angle_gamma  89.87265
_cell_volume       231.11005
_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 0.00169 0.84916 0.66166 1.00000
  Li2 Li 0.99861 0.86357 0.15823 1.00000
  Li3 Li 0.99858 0.15970 0.32469 1.00000
  Li4 Li 0.00081 0.12658 0.84397 1.00000
  Li5 Li 0.49795 0.84131 0.41033 1.00000
  Li6 Li 0.50000 0.87384 0.95231 1.00000
  Li7 Li 0.49765 0.14025 0.07299 1.00000
  Li8 Li 0.49772 0.14865 0.57558 1.00000
  V1 V 0.00103 0.49918 0.00624 1.00000
  V2 V 0.99445 0.49811 0.49869 1.00000
  V3 V 0.50129 0.50415 0.25380 1.00000
  V4 V 0.51018 0.47815 0.73992 1.00000
  O1 O 0.99921 0.33787 0.66462 1.00000
  O2 O 0.00201 0.35735 0.17330 1.00000
  O3 O 0.00044 0.65597 0.33845 1.00000
  O4 O 0.99902 0.00550 0.00312 1.00000
  O5 O 0.50048 0.34678 0.41949 1.00000
  O6 O 0.50152 0.37002 0.91347 1.00000
  O7 O 0.50127 0.65003 0.08362 1.00000
  O8 O 0.49028 0.64611 0.58724 1.00000
  F1 F 0.00803 0.65291 0.82158 1.00000
  F2 F 0.99858 0.99615 0.49896 1.00000
  F3 F 0.49913 0.00243 0.25993 1.00000
  F4 F 0.50001 0.99620 0.73781 1.00000
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