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LiVF4

Alexandria ALEX

Alex-ID: agm005252389 · Space group: C2/m (#12)

Basic Information

Formula
LiVF4
Alex-ID
agm005252389
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
164.35
ų
Cell a
6.7000
Å
Cell b
6.7000
Å
Cell c
6.6328
Å
α angle
73.06
°
β angle
73.06
°
γ angle
35.43
°

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
0.0752
eV/atom
Formation energy
-3.1480
eV/atom
Corrected total energy
-71.2056
eV
Raw total energy
-67.8416
eV

Electronic Structure

Indirect band gap
2.4232
eV
Direct band gap
2.4770
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC4_98_spg12

Decomposition

LiVF4

Computed at

2023-04-21 15:49:49.666959

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: agm005252389).

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 agm005252389
data_agm005252389
_cell_length_a     6.70002
_cell_length_b     6.70002
_cell_length_c     6.63280
_cell_angle_alpha  73.06210
_cell_angle_beta   73.06210
_cell_angle_gamma  35.43437
_cell_volume       164.35352
_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 0.91415 0.91415 0.70397 1.00000
  Li2 Li 0.08585 0.08585 0.29603 1.00000
  V1 V 0.79828 0.79828 0.29665 1.00000
  V2 V 0.20172 0.20172 0.70335 1.00000
  F1 F 0.92773 0.92773 0.38732 1.00000
  F2 F 0.86871 0.86871 0.00718 1.00000
  F3 F 0.27930 0.27930 0.35903 1.00000
  F4 F 0.34963 0.34963 0.70966 1.00000
  F5 F 0.65037 0.65037 0.29034 1.00000
  F6 F 0.72070 0.72070 0.64097 1.00000
  F7 F 0.13129 0.13129 0.99282 1.00000
  F8 F 0.07227 0.07227 0.61268 1.00000
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