Navigation

HEAS Data Platform · Materials Science Database

LiVOF3

Alexandria ALEX

Alex-ID: agm005244986 · Space group: Pnc2 (#30)

Alexandria Database API

Basic Information

Formula
LiVOF3
Alex-ID
agm005244986
Elements
4
Sites
24
Space group
Pnc2 (#30)
Crystal system
orthorhombic
Volume
298.93
ų
Cell a
4.9853
Å
Cell b
5.1945
Å
Cell c
11.5435
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiVOF3
Li
4.00 · 16.7%
V
4.00 · 16.7%
O
4.00 · 16.7%
F
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0867
eV/atom
Formation energy
-2.9057
eV/atom
Corrected total energy
-150.7468
eV
Raw total energy
-141.2096
eV

Electronic Structure

Indirect band gap
1.6818
eV
Direct band gap
1.8095
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD3_358_spg30

Decomposition

Li2VF6 Li3VF6 V4O9 LiVF4

Computed at

2023-05-09 19:42:18.851952

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: agm005244986).

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 agm005244986
data_agm005244986
_cell_length_a     4.98535
_cell_length_b     5.19449
_cell_length_c     11.54348
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       298.93370
_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 0.50000 0.50000 0.25027 1.00000
  Li2 Li 0.50000 0.50000 0.66086 1.00000
  Li3 Li 0.50000 0.00000 0.75027 1.00000
  Li4 Li 0.50000 0.00000 0.16086 1.00000
  V1 V 0.00000 0.50000 0.07124 1.00000
  V2 V 0.50000 0.50000 0.93589 1.00000
  V3 V 0.00000 0.00000 0.57124 1.00000
  V4 V 0.50000 0.00000 0.43589 1.00000
  O1 O 0.30346 0.69616 0.04141 1.00000
  O2 O 0.30346 0.80384 0.54141 1.00000
  O3 O 0.69654 0.19616 0.54141 1.00000
  O4 O 0.69654 0.30384 0.04141 1.00000
  F1 F 0.35825 0.69814 0.80701 1.00000
  F2 F 0.80692 0.70067 0.17979 1.00000
  F3 F 0.81387 0.71889 0.94547 1.00000
  F4 F 0.81387 0.78111 0.44547 1.00000
  F5 F 0.80692 0.79933 0.67979 1.00000
  F6 F 0.35825 0.80186 0.30701 1.00000
  F7 F 0.64175 0.19814 0.30701 1.00000
  F8 F 0.19308 0.20067 0.67979 1.00000
  F9 F 0.18613 0.21889 0.44547 1.00000
  F10 F 0.18613 0.28111 0.94547 1.00000
  F11 F 0.19308 0.29933 0.17979 1.00000
  F12 F 0.64175 0.30186 0.80701 1.00000
Get direct link