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LiVF4

Alexandria ALEX

Alex-ID: agm005284635 · Space group: P-1 (#2)

Basic Information

Formula
LiVF4
Alex-ID
agm005284635
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
131.91
ų
Cell a
5.1923
Å
Cell b
5.0112
Å
Cell c
5.2082
Å
α angle
90.04
°
β angle
103.16
°
γ angle
91.54
°

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
0.0475
eV/atom
Formation energy
-3.1757
eV/atom
Corrected total energy
-71.5375
eV
Raw total energy
-68.1735
eV

Electronic Structure

Indirect band gap
2.5800
eV
Direct band gap
2.5800
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC4_491_spg2

Decomposition

LiVF4

Computed at

2023-04-21 16:08:31.786744

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: agm005284635).

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 agm005284635
data_agm005284635
_cell_length_a     5.19230
_cell_length_b     5.01119
_cell_length_c     5.20816
_cell_angle_alpha  90.04142
_cell_angle_beta   103.15806
_cell_angle_gamma  91.53844
_cell_volume       131.90553
_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 0.21040 0.50488 0.71488 1.00000
  Li2 Li 0.78960 0.49512 0.28512 1.00000
  V1 V 0.70632 0.95900 0.79235 1.00000
  V2 V 0.29368 0.04100 0.20765 1.00000
  F1 F 0.38687 0.79284 0.52090 1.00000
  F2 F 0.96635 0.79581 0.11186 1.00000
  F3 F 0.46698 0.75948 0.01230 1.00000
  F4 F 0.88634 0.70879 0.61134 1.00000
  F5 F 0.11366 0.29121 0.38866 1.00000
  F6 F 0.53302 0.24052 0.98770 1.00000
  F7 F 0.03365 0.20419 0.88814 1.00000
  F8 F 0.61313 0.20716 0.47910 1.00000
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