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HEAS Data Platform · Materials Science Database

LiV4O5F7

Alexandria ALEX

Alex-ID: agm005287915 · Space group: P1 (#1)

Basic Information

Formula
LiV4O5F7
Alex-ID
agm005287915
Elements
4
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
207.38
ų
Cell a
5.0733
Å
Cell b
5.3607
Å
Cell c
9.0375
Å
α angle
73.54
°
β angle
75.07
°
γ angle
62.87
°

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
0.0475
eV/atom
Formation energy
-2.8005
eV/atom
Corrected total energy
-120.7322
eV
Raw total energy
-110.4928
eV

Electronic Structure

Indirect band gap
1.2754
eV
Direct band gap
1.3205
eV
DOS at Fermi level
-0.0021
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB4C5D7_0_spg1

Decomposition

Li2VF6 VOF2 V4O9 LiVF4

Computed at

2023-05-07 11:39:37.988308

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: agm005287915).

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 agm005287915
data_agm005287915
_cell_length_a     5.07328
_cell_length_b     5.36065
_cell_length_c     9.03746
_cell_angle_alpha  73.53749
_cell_angle_beta   75.06751
_cell_angle_gamma  62.86792
_cell_volume       207.38065
_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 0.43122 0.26067 0.86079 1.00000
  V1 V 0.99378 0.99628 0.00748 1.00000
  V2 V 0.79469 0.73368 0.74502 1.00000
  V3 V 0.51445 0.51662 0.49762 1.00000
  V4 V 0.20725 0.25975 0.24733 1.00000
  O1 O 0.82966 0.85999 0.91525 1.00000
  O2 O 0.65012 0.66927 0.58253 1.00000
  O3 O 0.84253 0.41221 0.32830 1.00000
  O4 O 0.16543 0.56211 0.67880 1.00000
  O5 O 0.17064 0.17865 0.06390 1.00000
  F1 F 0.73454 0.39319 0.88047 1.00000
  F2 F 0.33683 0.94154 0.82424 1.00000
  F3 F 0.71960 0.12833 0.63049 1.00000
  F4 F 0.27082 0.86582 0.36584 1.00000
  F5 F 0.66215 0.07782 0.18103 1.00000
  F6 F 0.34172 0.31832 0.42326 1.00000
  F7 F 0.23230 0.61966 0.12331 1.00000
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