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HEAS Data Platform · Materials Science Database

LiV3O5F

Alexandria ALEX

Alex-ID: agm005290244 · Space group: P1 (#1)

Basic Information

Formula
LiV3O5F
Alex-ID
agm005290244
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
116.71
ų
Cell a
6.1509
Å
Cell b
5.3982
Å
Cell c
5.9536
Å
α angle
125.33
°
β angle
87.68
°
γ angle
125.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiV3O5F
Li
1.00 · 10.0%
V
3.00 · 30.0%
O
5.00 · 50.0%
F
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1479
eV/atom
Formation energy
-2.4878
eV/atom
Corrected total energy
-80.3589
eV
Raw total energy
-71.8014
eV

Electronic Structure

Indirect band gap
1.1600
eV
Direct band gap
1.1600
eV
DOS at Fermi level
-0.0031
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

ABC3D5_72_spg1

Decomposition

V3O5 LiF

Computed at

2023-04-21 10:01:27.857645

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: agm005290244).

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 agm005290244
data_agm005290244
_cell_length_a     6.15090
_cell_length_b     5.39822
_cell_length_c     5.95358
_cell_angle_alpha  125.33230
_cell_angle_beta   87.68144
_cell_angle_gamma  125.83566
_cell_volume       116.70620
_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 0.55673 0.13710 0.78622 1.00000
  V1 V 0.90260 0.73190 0.69205 1.00000
  V2 V 0.23568 0.82882 0.14703 1.00000
  V3 V 0.92419 0.08949 0.47501 1.00000
  O1 O 0.15224 0.97851 0.52047 1.00000
  O2 O 0.62368 0.08507 0.40913 1.00000
  O3 O 0.91240 0.81829 0.06238 1.00000
  O4 O 0.92330 0.20099 0.85904 1.00000
  O5 O 0.20726 0.67734 0.73950 1.00000
  F1 F 0.56191 0.45248 0.30916 1.00000
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