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LiVF4

Alexandria ALEX

Alex-ID: agm005231676 · Space group: I4_1md (#109)

Basic Information

Formula
LiVF4
Alex-ID
agm005231676
Elements
3
Sites
12
Space group
I4_1md (#109)
Crystal system
tetragonal
Volume
137.32
ų
Cell a
5.6348
Å
Cell b
5.6348
Å
Cell c
5.6348
Å
α angle
107.70
°
β angle
107.70
°
γ angle
113.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiVF4
Li
2.00 · 16.7%
V
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0170
eV/atom
Formation energy
-3.2062
eV/atom
Corrected total energy
-71.9041
eV
Raw total energy
-68.5401
eV

Electronic Structure

Indirect band gap
2.1229
eV
Direct band gap
2.1986
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC4_22_spg109

Decomposition

LiVF4

Computed at

2023-04-21 15:32:35.772416

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: agm005231676).

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 agm005231676
data_agm005231676
_cell_length_a     5.63481
_cell_length_b     5.63481
_cell_length_c     5.63481
_cell_angle_alpha  107.70242
_cell_angle_beta   107.70242
_cell_angle_gamma  113.06988
_cell_volume       137.31551
_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 0.51270 0.51270 0.00000 1.00000
  Li2 Li 0.76270 0.26270 0.50000 1.00000
  V1 V 0.98749 0.98749 0.00000 1.00000
  V2 V 0.23749 0.73749 0.50000 1.00000
  F1 F 0.28754 0.98783 0.29970 1.00000
  F2 F 0.68813 0.98783 0.70030 1.00000
  F3 F 0.21143 0.51207 0.69936 1.00000
  F4 F 0.76207 0.96143 0.19936 1.00000
  F5 F 0.23783 0.43813 0.20030 1.00000
  F6 F 0.23783 0.03754 0.79970 1.00000
  F7 F 0.76207 0.56271 0.80064 1.00000
  F8 F 0.81271 0.51207 0.30064 1.00000
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