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LiVF5

Alexandria ALEX

Alex-ID: agm005238735 · Space group: P-1 (#2)

Basic Information

Formula
LiVF5
Alex-ID
agm005238735
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
210.95
ų
Cell a
5.5839
Å
Cell b
5.6810
Å
Cell c
7.4117
Å
α angle
102.38
°
β angle
105.18
°
γ angle
103.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiVF5
Li
2.00 · 14.3%
V
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
-3.1160
eV/atom
Corrected total energy
-79.8947
eV
Raw total energy
-76.5307
eV

Electronic Structure

Indirect band gap
1.8371
eV
Direct band gap
1.8414
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC5_221_spg15

Decomposition

LiVF5

Computed at

2023-05-06 18:01:28.361985

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: agm005238735).

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 agm005238735
data_agm005238735
_cell_length_a     5.58394
_cell_length_b     5.68099
_cell_length_c     7.41170
_cell_angle_alpha  102.37819
_cell_angle_beta   105.17758
_cell_angle_gamma  103.47983
_cell_volume       210.95029
_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 0.33025 0.65420 0.77525 1.00000
  Li2 Li 0.66975 0.34580 0.22475 1.00000
  V1 V 0.00000 0.00000 0.50000 1.00000
  V2 V 0.00000 0.00000 0.00000 1.00000
  F1 F 0.24320 0.31371 0.62672 1.00000
  F2 F 0.76492 0.16329 0.40638 1.00000
  F3 F 0.23508 0.83671 0.59362 1.00000
  F4 F 0.90048 0.27859 0.08042 1.00000
  F5 F 0.11686 0.98909 0.27127 1.00000
  F6 F 0.75680 0.68629 0.37328 1.00000
  F7 F 0.33133 0.21590 0.04383 1.00000
  F8 F 0.66867 0.78410 0.95617 1.00000
  F9 F 0.88314 0.01091 0.72873 1.00000
  F10 F 0.09952 0.72141 0.91958 1.00000
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