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LiV(OF)2

Alexandria ALEX

Alex-ID: agm005240222 · Space group: Pca2_1 (#29)

Alexandria Database API

Basic Information

Formula
LiV(OF)2
Alex-ID
agm005240222
Elements
4
Sites
24
Space group
Pca2_1 (#29)
Crystal system
orthorhombic
Volume
319.77
ų
Cell a
5.2321
Å
Cell b
6.5519
Å
Cell c
9.3283
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiV(OF)2
Li
4.00 · 16.7%
V
4.00 · 16.7%
O
8.00 · 33.3%
F
8.00 · 33.3%

Energy & Stability

Energy above hull
0.0359
eV/atom
Formation energy
-2.6995
eV/atom
Corrected total energy
-159.9480
eV
Raw total energy
-147.6017
eV

Electronic Structure

Indirect band gap
2.9976
eV
Direct band gap
3.0347
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_507_spg29

Decomposition

Li2VF6 LiO2F V2O5 LiF

Computed at

2023-05-09 21:40:20.292656

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: agm005240222).

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 agm005240222
data_agm005240222
_cell_length_a     5.23207
_cell_length_b     6.55186
_cell_length_c     9.32833
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       319.77314
_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 0.05562 0.34575 0.21889 1.00000
  Li2 Li 0.05562 0.15425 0.71889 1.00000
  Li3 Li 0.94438 0.84575 0.21889 1.00000
  Li4 Li 0.94438 0.65425 0.71889 1.00000
  V1 V 0.58504 0.09886 0.98684 1.00000
  V2 V 0.58504 0.40114 0.48684 1.00000
  V3 V 0.41496 0.59886 0.98684 1.00000
  V4 V 0.41496 0.90114 0.48684 1.00000
  O1 O 0.23161 0.92362 0.34701 1.00000
  O2 O 0.50466 0.35770 0.05916 1.00000
  O3 O 0.50466 0.14230 0.55916 1.00000
  O4 O 0.23161 0.57638 0.84701 1.00000
  O5 O 0.76839 0.42362 0.34701 1.00000
  O6 O 0.49534 0.85770 0.05916 1.00000
  O7 O 0.49534 0.64230 0.55916 1.00000
  O8 O 0.76839 0.07638 0.84701 1.00000
  F1 F 0.12945 0.89071 0.62409 1.00000
  F2 F 0.28220 0.12034 0.88218 1.00000
  F3 F 0.28220 0.37966 0.38218 1.00000
  F4 F 0.12945 0.60929 0.12409 1.00000
  F5 F 0.87055 0.39071 0.62409 1.00000
  F6 F 0.71780 0.62034 0.88218 1.00000
  F7 F 0.71780 0.87966 0.38218 1.00000
  F8 F 0.87055 0.10929 0.12409 1.00000
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