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LiV2O3F

Alexandria ALEX

Alex-ID: agm005232812 · Space group: Pna2_1 (#33)

Alexandria Database API

Basic Information

Formula
LiV2O3F
Alex-ID
agm005232812
Elements
4
Sites
28
Space group
Pna2_1 (#33)
Crystal system
orthorhombic
Volume
299.47
ų
Cell a
4.9473
Å
Cell b
5.9081
Å
Cell c
10.2456
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiV2O3F
Li
4.00 · 14.3%
V
8.00 · 28.6%
O
12.00 · 42.9%
F
4.00 · 14.3%

Energy & Stability

Energy above hull
0.0930
eV/atom
Formation energy
-2.5951
eV/atom
Corrected total energy
-218.4488
eV
Raw total energy
-196.5654
eV

Electronic Structure

Indirect band gap
1.3926
eV
Direct band gap
1.4306
eV
DOS at Fermi level
-0.0003
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

ABC2D3_19_spg33

Decomposition

V2O3 LiF

Computed at

2023-05-11 14:59:15.160458

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: agm005232812).

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 agm005232812
data_agm005232812
_cell_length_a     4.94726
_cell_length_b     5.90805
_cell_length_c     10.24562
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       299.46569
_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 0.95817 0.25484 0.59106 1.00000
  Li2 Li 0.45817 0.75484 0.90894 1.00000
  Li3 Li 0.54183 0.25484 0.09106 1.00000
  Li4 Li 0.04183 0.75484 0.40894 1.00000
  V1 V 0.51866 0.50654 0.51189 1.00000
  V2 V 0.48134 0.00654 0.48811 1.00000
  V3 V 0.01314 0.73745 0.72800 1.00000
  V4 V 0.51314 0.23745 0.77200 1.00000
  V5 V 0.98134 0.50654 0.01189 1.00000
  V6 V 0.01866 0.00654 0.98811 1.00000
  V7 V 0.48686 0.73745 0.22800 1.00000
  V8 V 0.98686 0.23745 0.27200 1.00000
  O1 O 0.25439 0.75202 0.57246 1.00000
  O2 O 0.32791 0.25390 0.59694 1.00000
  O3 O 0.75795 0.49588 0.67287 1.00000
  O4 O 0.25795 0.99588 0.82713 1.00000
  O5 O 0.82791 0.75390 0.90306 1.00000
  O6 O 0.75439 0.25202 0.92754 1.00000
  O7 O 0.24561 0.75202 0.07246 1.00000
  O8 O 0.17209 0.25390 0.09694 1.00000
  O9 O 0.74205 0.49588 0.17287 1.00000
  O10 O 0.24205 0.99588 0.32713 1.00000
  O11 O 0.67209 0.75390 0.40306 1.00000
  O12 O 0.74561 0.25202 0.42754 1.00000
  F1 F 0.75790 0.99910 0.66158 1.00000
  F2 F 0.25790 0.49910 0.83842 1.00000
  F3 F 0.74210 0.99910 0.16158 1.00000
  F4 F 0.24210 0.49910 0.33842 1.00000
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