Navigation

HEAS Data Platform · Materials Science Database

LiV4O5F7

Alexandria ALEX

Alex-ID: agm005288490 · Space group: P1 (#1)

Basic Information

Formula
LiV4O5F7
Alex-ID
agm005288490
Elements
4
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
213.32
ų
Cell a
5.8588
Å
Cell b
6.1649
Å
Cell c
7.2759
Å
α angle
101.96
°
β angle
94.94
°
γ angle
121.45
°

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
0.2486
eV/atom
Formation energy
-2.5994
eV/atom
Corrected total energy
-117.3124
eV
Raw total energy
-107.0730
eV

Electronic Structure

Indirect band gap
1.3896
eV
Direct band gap
1.4039
eV
DOS at Fermi level
-0.0011
Total magnetisation
5.9838
μB

Additional Information

Prototype ID

AB4C5D7_3_spg1

Decomposition

Li2VF6 VOF2 V4O9 LiVF4

Computed at

2023-05-07 18:59:02.490206

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: agm005288490).

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 agm005288490
data_agm005288490
_cell_length_a     5.85876
_cell_length_b     6.16486
_cell_length_c     7.27590
_cell_angle_alpha  101.95589
_cell_angle_beta   94.93728
_cell_angle_gamma  121.44630
_cell_volume       213.31763
_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 0.66087 0.37961 0.68771 1.00000
  V1 V 0.47711 0.80722 0.78086 1.00000
  V2 V 0.01414 0.31506 0.29550 1.00000
  V3 V 0.96378 0.76360 0.49028 1.00000
  V4 V 0.08854 0.12152 0.89307 1.00000
  O1 O 0.78768 0.76290 0.70761 1.00000
  O2 O 0.26601 0.32841 0.19342 1.00000
  O3 O 0.92641 0.48806 0.13709 1.00000
  O4 O 0.93993 0.71467 0.22891 1.00000
  O5 O 0.21073 0.64652 0.53164 1.00000
  F1 F 0.70381 0.36951 0.42419 1.00000
  F2 F 0.76930 0.17077 0.77297 1.00000
  F3 F 0.27925 0.11810 0.65925 1.00000
  F4 F 0.76996 0.98650 0.04668 1.00000
  F5 F 0.31435 0.49894 0.88170 1.00000
  F6 F 0.88403 0.03731 0.42848 1.00000
  F7 F 0.27708 0.93649 0.93759 1.00000
Get direct link