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Li3V(OF)2

Alexandria ALEX

Alex-ID: agm005287273 · Space group: P2/c (#13)

Basic Information

Formula
Li3V(OF)2
Alex-ID
agm005287273
Elements
4
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
147.37
ų
Cell a
5.9458
Å
Cell b
5.1117
Å
Cell c
5.1208
Å
α angle
71.23
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3V(OF)2
Li
6.00 · 37.5%
V
2.00 · 12.5%
O
4.00 · 25.0%
F
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0793
eV/atom
Formation energy
-2.7403
eV/atom
Corrected total energy
-99.0795
eV
Raw total energy
-92.9063
eV

Electronic Structure

Indirect band gap
1.4114
eV
Direct band gap
1.5178
eV
DOS at Fermi level
-0.0001
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C2D3_5_spg13

Decomposition

LiVO2 LiF

Computed at

2023-05-07 04:12:19.223964

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: agm005287273).

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 agm005287273
data_agm005287273
_cell_length_a     5.94585
_cell_length_b     5.11169
_cell_length_c     5.12084
_cell_angle_alpha  71.23498
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       147.36639
_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 0.11210 0.75000 0.50000 1.00000
  Li2 Li 0.64365 0.75000 0.50000 1.00000
  Li3 Li 0.36625 0.75000 0.00000 1.00000
  Li4 Li 0.35635 0.25000 0.50000 1.00000
  Li5 Li 0.88790 0.25000 0.50000 1.00000
  Li6 Li 0.63375 0.25000 0.00000 1.00000
  V1 V 0.88993 0.75000 0.00000 1.00000
  V2 V 0.11007 0.25000 0.00000 1.00000
  O1 O 0.87775 0.99657 0.23389 1.00000
  O2 O 0.87775 0.50343 0.76611 1.00000
  O3 O 0.12225 0.49657 0.23389 1.00000
  O4 O 0.12225 0.00343 0.76611 1.00000
  F1 F 0.62456 0.99027 0.75379 1.00000
  F2 F 0.37544 0.49027 0.75379 1.00000
  F3 F 0.62456 0.50973 0.24621 1.00000
  F4 F 0.37544 0.00973 0.24621 1.00000
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