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Li6V2O5F2

Alexandria ALEX

Alex-ID: agm005243555 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula
Li6V2O5F2
Alex-ID
agm005243555
Elements
4
Sites
30
Space group
Pc (#7)
Crystal system
monoclinic
Volume
294.99
ų
Cell a
5.9602
Å
Cell b
5.2005
Å
Cell c
10.1190
Å
α angle
70.14
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6V2O5F2
Li
12.00 · 40.0%
V
4.00 · 13.3%
O
10.00 · 33.3%
F
4.00 · 13.3%

Energy & Stability

Energy above hull
0.1052
eV/atom
Formation energy
-2.4670
eV/atom
Corrected total energy
-188.7145
eV
Raw total energy
-174.9636
eV

Electronic Structure

Indirect band gap
1.9138
eV
Direct band gap
1.9155
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

A2B2C5D6_2_spg7

Decomposition

LiVO2 LiF Li2O

Computed at

2023-05-14 04:39:02.292600

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: agm005243555).

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 agm005243555
data_agm005243555
_cell_length_a     5.96021
_cell_length_b     5.20047
_cell_length_c     10.11904
_cell_angle_alpha  70.13703
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       294.98924
_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 0.96503 0.79865 0.86564 1.00000
  Li2 Li 0.51736 0.76283 0.85259 1.00000
  Li3 Li 0.23873 0.17749 0.86790 1.00000
  Li4 Li 0.02655 0.20998 0.63126 1.00000
  Li5 Li 0.46704 0.23136 0.65151 1.00000
  Li6 Li 0.76890 0.83405 0.62842 1.00000
  Li7 Li 0.76127 0.17749 0.36790 1.00000
  Li8 Li 0.03497 0.79865 0.36564 1.00000
  Li9 Li 0.48264 0.76283 0.35259 1.00000
  Li10 Li 0.23110 0.83405 0.12842 1.00000
  Li11 Li 0.97345 0.20998 0.13126 1.00000
  Li12 Li 0.53296 0.23136 0.15151 1.00000
  V1 V 0.73449 0.26466 0.87107 1.00000
  V2 V 0.25185 0.73327 0.62963 1.00000
  V3 V 0.26551 0.26466 0.37107 1.00000
  V4 V 0.74815 0.73327 0.12963 1.00000
  O1 O 0.74473 0.50010 0.00036 1.00000
  O2 O 0.97124 0.00646 0.99714 1.00000
  O3 O 0.74322 0.05123 0.74495 1.00000
  O4 O 0.24250 0.94941 0.75403 1.00000
  O5 O 0.47193 0.47957 0.76338 1.00000
  O6 O 0.02876 0.00646 0.49714 1.00000
  O7 O 0.25527 0.50010 0.50036 1.00000
  O8 O 0.52807 0.47957 0.26338 1.00000
  O9 O 0.25678 0.05123 0.24495 1.00000
  O10 O 0.75750 0.94941 0.25403 1.00000
  F1 F 0.97447 0.51611 0.73872 1.00000
  F2 F 0.51103 0.98484 0.50341 1.00000
  F3 F 0.02553 0.51611 0.23872 1.00000
  F4 F 0.48897 0.98484 0.00341 1.00000
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