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HEAS Data Platform · Materials Science Database

LiV4O5F7

Alexandria ALEX

Alex-ID: agm005246729 · Space group: P1 (#1)

Basic Information

Formula
LiV4O5F7
Alex-ID
agm005246729
Elements
4
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
242.02
ų
Cell a
5.2927
Å
Cell b
6.1137
Å
Cell c
9.3798
Å
α angle
107.34
°
β angle
83.84
°
γ angle
123.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiV4O5F7
Li
1.00 · 5.9%
V
4.00 · 23.5%
O
5.00 · 29.4%
F
7.00 · 41.2%

Energy & Stability

Energy above hull
0.1526
eV/atom
Formation energy
-2.6954
eV/atom
Corrected total energy
-118.9456
eV
Raw total energy
-108.7062
eV

Electronic Structure

Indirect band gap
1.5779
eV
Direct band gap
1.5973
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB4C5D7_2_spg1

Decomposition

Li2VF6 VOF2 V4O9 LiVF4

Computed at

2023-05-07 20:13:19.356062

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: agm005246729).

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 agm005246729
data_agm005246729
_cell_length_a     5.29268
_cell_length_b     6.11370
_cell_length_c     9.37980
_cell_angle_alpha  107.33967
_cell_angle_beta   83.83960
_cell_angle_gamma  123.13341
_cell_volume       242.02150
_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 0.16472 0.85033 0.80585 1.00000
  V1 V 0.72770 0.10163 0.58242 1.00000
  V2 V 0.73592 0.39824 0.24810 1.00000
  V3 V 0.14756 0.97029 0.42070 1.00000
  V4 V 0.33395 0.35950 0.74402 1.00000
  O1 O 0.17199 0.31588 0.56445 1.00000
  O2 O 0.72086 0.81255 0.50204 1.00000
  O3 O 0.77100 0.21447 0.09514 1.00000
  O4 O 0.86785 0.70926 0.22464 1.00000
  O5 O 0.32263 0.02147 0.62353 1.00000
  F1 F 0.61668 0.13558 0.39308 1.00000
  F2 F 0.76135 0.52205 0.71168 1.00000
  F3 F 0.87944 0.17391 0.78089 1.00000
  F4 F 0.31686 0.23037 0.27569 1.00000
  F5 F 0.36814 0.69241 0.83818 1.00000
  F6 F 0.08973 0.59007 0.38072 1.00000
  F7 F 0.33657 0.25019 0.90583 1.00000
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