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LiV2O3F

Alexandria ALEX

Alex-ID: agm005288012 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
LiV2O3F
Alex-ID
agm005288012
Elements
4
Sites
28
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
318.92
ų
Cell a
5.9710
Å
Cell b
6.1407
Å
Cell c
8.6978
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
0.0799
eV/atom
Formation energy
-2.6082
eV/atom
Corrected total energy
-218.8156
eV
Raw total energy
-196.9322
eV

Electronic Structure

Indirect band gap
1.2007
eV
Direct band gap
1.2007
eV
DOS at Fermi level
-0.0015
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

ABC2D3_10_spg3

Decomposition

V2O3 LiF

Computed at

2023-05-11 14:41:07.651045

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: agm005288012).

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 agm005288012
data_agm005288012
_cell_length_a     5.97105
_cell_length_b     6.14073
_cell_length_c     8.69785
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       318.92024
_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 0.02564 0.75000 0.64146 1.00000
  Li2 Li 0.52564 0.75000 0.85854 1.00000
  Li3 Li 0.47436 0.25000 0.14146 1.00000
  Li4 Li 0.97436 0.25000 0.35854 1.00000
  V1 V 0.74352 0.25000 0.74023 1.00000
  V2 V 0.24352 0.25000 0.75977 1.00000
  V3 V 0.00000 0.00000 0.00000 1.00000
  V4 V 0.00000 0.50000 0.00000 1.00000
  V5 V 0.75648 0.75000 0.24023 1.00000
  V6 V 0.25648 0.75000 0.25977 1.00000
  V7 V 0.50000 0.00000 0.50000 1.00000
  V8 V 0.50000 0.50000 0.50000 1.00000
  O1 O 0.49235 0.47113 0.73078 1.00000
  O2 O 0.49235 0.02887 0.73078 1.00000
  O3 O 0.99235 0.47113 0.76922 1.00000
  O4 O 0.99235 0.02887 0.76922 1.00000
  O5 O 0.21630 0.25000 0.99601 1.00000
  O6 O 0.78370 0.75000 0.00399 1.00000
  O7 O 0.00765 0.97113 0.23078 1.00000
  O8 O 0.00765 0.52887 0.23078 1.00000
  O9 O 0.50765 0.97113 0.26922 1.00000
  O10 O 0.50765 0.52887 0.26922 1.00000
  O11 O 0.28370 0.75000 0.49601 1.00000
  O12 O 0.71630 0.25000 0.50399 1.00000
  F1 F 0.75237 0.25000 0.99669 1.00000
  F2 F 0.24763 0.75000 0.00331 1.00000
  F3 F 0.74763 0.75000 0.49669 1.00000
  F4 F 0.25237 0.25000 0.50331 1.00000
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