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Li2VF5

Alexandria ALEX

Alex-ID: agm005279912 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Li2VF5
Alex-ID
agm005279912
Elements
3
Sites
32
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
405.95
ų
Cell a
5.4697
Å
Cell b
7.6605
Å
Cell c
9.6884
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2VF5
Li
8.00 · 25.0%
V
4.00 · 12.5%
F
20.00 · 62.5%

Energy & Stability

Energy above hull
0.0534
eV/atom
Formation energy
-3.1666
eV/atom
Corrected total energy
-181.5280
eV
Raw total energy
-174.8000
eV

Electronic Structure

Indirect band gap
2.1185
eV
Direct band gap
2.1185
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB2C5_16_spg62

Decomposition

LiVF4 Li3VF6

Computed at

2024-10-18 07:15:09

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: agm005279912).

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 agm005279912
data_agm005279912
_cell_length_a     5.46969
_cell_length_b     7.66050
_cell_length_c     9.68838
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       405.94880
_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 0.75000 0.90578 0.28586 1.00000
  Li2 Li 0.25000 0.06741 0.42711 1.00000
  Li3 Li 0.75000 0.43259 0.92711 1.00000
  Li4 Li 0.25000 0.59422 0.78586 1.00000
  Li5 Li 0.75000 0.40578 0.21414 1.00000
  Li6 Li 0.25000 0.56741 0.07289 1.00000
  Li7 Li 0.75000 0.93259 0.57289 1.00000
  Li8 Li 0.25000 0.09422 0.71414 1.00000
  V1 V 0.25000 0.17947 0.04767 1.00000
  V2 V 0.75000 0.32053 0.54767 1.00000
  V3 V 0.25000 0.67947 0.45233 1.00000
  V4 V 0.75000 0.82053 0.95233 1.00000
  F1 F 0.00000 0.00000 0.00000 1.00000
  F2 F 0.50000 0.00000 0.00000 1.00000
  F3 F 0.25000 0.11299 0.23775 1.00000
  F4 F 0.49822 0.13627 0.58100 1.00000
  F5 F 0.00178 0.13627 0.58100 1.00000
  F6 F 0.75000 0.24179 0.35520 1.00000
  F7 F 0.25000 0.25821 0.85520 1.00000
  F8 F 0.99822 0.36373 0.08100 1.00000
  F9 F 0.50178 0.36373 0.08100 1.00000
  F10 F 0.75000 0.38701 0.73775 1.00000
  F11 F 0.00000 0.50000 0.50000 1.00000
  F12 F 0.50000 0.50000 0.50000 1.00000
  F13 F 0.25000 0.61299 0.26225 1.00000
  F14 F 0.49822 0.63627 0.91900 1.00000
  F15 F 0.00178 0.63627 0.91900 1.00000
  F16 F 0.75000 0.74179 0.14480 1.00000
  F17 F 0.25000 0.75821 0.64480 1.00000
  F18 F 0.99822 0.86373 0.41900 1.00000
  F19 F 0.50178 0.86373 0.41900 1.00000
  F20 F 0.75000 0.88701 0.76225 1.00000
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