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LiVF3

Alexandria ALEX

Alex-ID: agm005234837 · Space group: Pnna (#52)

Basic Information

Formula
LiVF3
Alex-ID
agm005234837
Elements
3
Sites
20
Space group
Pnna (#52)
Crystal system
orthorhombic
Volume
236.58
ų
Cell a
4.9865
Å
Cell b
5.3837
Å
Cell c
8.8126
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiVF3
Li
4.00 · 20.0%
V
4.00 · 20.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0272
eV/atom
Formation energy
-3.0315
eV/atom
Corrected total energy
-121.8059
eV
Raw total energy
-115.0779
eV

Electronic Structure

Indirect band gap
2.5035
eV
Direct band gap
2.5035
eV
DOS at Fermi level
0.0000
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

ABC3_48_spg52

Decomposition

VF2 LiF

Computed at

2023-05-08 04:36:30.608114

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: agm005234837).

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 agm005234837
data_agm005234837
_cell_length_a     4.98648
_cell_length_b     5.38374
_cell_length_c     8.81257
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       236.58144
_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 0.00000 0.25000 0.70267 1.00000
  Li2 Li 0.00000 0.75000 0.29733 1.00000
  Li3 Li 0.50000 0.75000 0.20267 1.00000
  Li4 Li 0.50000 0.25000 0.79733 1.00000
  V1 V 0.00000 0.75000 0.90587 1.00000
  V2 V 0.00000 0.25000 0.09413 1.00000
  V3 V 0.50000 0.75000 0.59413 1.00000
  V4 V 0.50000 0.25000 0.40587 1.00000
  F1 F 0.21604 0.91115 0.09022 1.00000
  F2 F 0.21604 0.41115 0.90978 1.00000
  F3 F 0.25000 0.44370 0.25000 1.00000
  F4 F 0.25000 0.94370 0.75000 1.00000
  F5 F 0.28396 0.91115 0.40978 1.00000
  F6 F 0.28396 0.41115 0.59022 1.00000
  F7 F 0.71604 0.08885 0.59022 1.00000
  F8 F 0.71604 0.58885 0.40978 1.00000
  F9 F 0.75000 0.05630 0.25000 1.00000
  F10 F 0.75000 0.55630 0.75000 1.00000
  F11 F 0.78396 0.08885 0.90978 1.00000
  F12 F 0.78396 0.58885 0.09022 1.00000
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