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Li2V2OF6

Alexandria ALEX

Alex-ID: agm005266318 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Li2V2OF6
Alex-ID
agm005266318
Elements
4
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
294.76
ų
Cell a
7.8076
Å
Cell b
7.4001
Å
Cell c
6.5132
Å
α angle
67.97
°
β angle
116.24
°
γ angle
116.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2V2OF6
Li
4.00 · 18.2%
V
4.00 · 18.2%
O
2.00 · 9.1%
F
12.00 · 54.5%

Energy & Stability

Energy above hull
0.1598
eV/atom
Formation energy
-2.9640
eV/atom
Corrected total energy
-136.3001
eV
Raw total energy
-128.1675
eV

Electronic Structure

Indirect band gap
0.0168
eV
Direct band gap
0.0260
eV
DOS at Fermi level
5.4225
Total magnetisation
-8.0000
μB

Additional Information

Prototype ID

AB2C2D6_980_spg2

Decomposition

Li3VF6 LiV3(OF3)2

Computed at

2023-05-09 08:50:13.628829

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: agm005266318).

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 agm005266318
data_agm005266318
_cell_length_a     7.80756
_cell_length_b     7.40015
_cell_length_c     6.51315
_cell_angle_alpha  67.97270
_cell_angle_beta   116.24192
_cell_angle_gamma  116.40835
_cell_volume       294.75699
_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 0.60330 0.38864 0.71672 1.00000
  Li2 Li 0.07676 0.58151 0.84405 1.00000
  Li3 Li 0.92324 0.41849 0.15595 1.00000
  Li4 Li 0.39670 0.61136 0.28328 1.00000
  V1 V 0.19870 0.05001 0.53069 1.00000
  V2 V 0.40714 0.25052 0.12069 1.00000
  V3 V 0.59286 0.74948 0.87931 1.00000
  V4 V 0.80130 0.94999 0.46931 1.00000
  O1 O 0.99114 0.18628 0.40000 1.00000
  O2 O 0.00886 0.81372 0.60000 1.00000
  F1 F 0.16523 0.04557 0.21179 1.00000
  F2 F 0.42231 0.92604 0.68646 1.00000
  F3 F 0.34750 0.19113 0.80524 1.00000
  F4 F 0.84595 0.36410 0.86225 1.00000
  F5 F 0.33170 0.51641 0.94501 1.00000
  F6 F 0.43491 0.33058 0.41097 1.00000
  F7 F 0.56509 0.66942 0.58903 1.00000
  F8 F 0.66830 0.48359 0.05499 1.00000
  F9 F 0.15405 0.63590 0.13775 1.00000
  F10 F 0.65250 0.80887 0.19476 1.00000
  F11 F 0.57769 0.07396 0.31354 1.00000
  F12 F 0.83477 0.95443 0.78821 1.00000
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