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LiV3(O2F)2

Alexandria ALEX

Alex-ID: agm005258400 · Space group: P1 (#1)

Basic Information

Formula
LiV3(O2F)2
Alex-ID
agm005258400
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
110.26
ų
Cell a
5.4968
Å
Cell b
5.3161
Å
Cell c
5.1357
Å
α angle
59.03
°
β angle
115.59
°
γ angle
117.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiV3(O2F)2
Li
1.00 · 10.0%
V
3.00 · 30.0%
O
4.00 · 40.0%
F
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1099
eV/atom
Formation energy
-2.6248
eV/atom
Corrected total energy
-78.1919
eV
Raw total energy
-70.3368
eV

Electronic Structure

Indirect band gap
1.7602
eV
Direct band gap
1.8753
eV
DOS at Fermi level
0.0000
Total magnetisation
-1.9899
μB

Additional Information

Prototype ID

AB2C3D4_2_spg1

Decomposition

LiV3(OF3)2 V2O3 LiF

Computed at

2023-04-21 16:16:18.414557

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: agm005258400).

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 agm005258400
data_agm005258400
_cell_length_a     5.49684
_cell_length_b     5.31608
_cell_length_c     5.13570
_cell_angle_alpha  59.02990
_cell_angle_beta   115.59345
_cell_angle_gamma  117.61985
_cell_volume       110.25766
_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 0.70949 0.78217 0.19120 1.00000
  V1 V 0.05662 0.53706 0.93172 1.00000
  V2 V 0.54398 0.08870 0.42548 1.00000
  V3 V 0.14186 0.23209 0.65141 1.00000
  O1 O 0.85427 0.43622 0.57173 1.00000
  O2 O 0.32544 0.31214 0.04087 1.00000
  O3 O 0.32538 0.94994 0.72728 1.00000
  O4 O 0.86049 0.17651 0.25901 1.00000
  F1 F 0.83218 0.82456 0.85244 1.00000
  F2 F 0.35029 0.66061 0.34885 1.00000
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