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HEAS Data Platform · Materials Science Database

Li2V2OF5

Alexandria ALEX

Alex-ID: agm005273121 · Space group: P1 (#1)

Basic Information

Formula
Li2V2OF5
Alex-ID
agm005273121
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
142.49
ų
Cell a
5.8336
Å
Cell b
5.9698
Å
Cell c
5.4531
Å
α angle
98.48
°
β angle
107.01
°
γ angle
122.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2V2OF5
Li
2.00 · 20.0%
V
2.00 · 20.0%
O
1.00 · 10.0%
F
5.00 · 50.0%

Energy & Stability

Energy above hull
0.1812
eV/atom
Formation energy
-2.8366
eV/atom
Corrected total energy
-62.4920
eV
Raw total energy
-58.4257
eV

Electronic Structure

Indirect band gap
1.0414
eV
Direct band gap
1.0798
eV
DOS at Fermi level
-0.0282
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB2C2D5_51_spg1

Decomposition

LiV3(OF3)2 V2O3 VF2 LiF

Computed at

2023-04-21 09:23:14.278186

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: agm005273121).

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 agm005273121
data_agm005273121
_cell_length_a     5.83356
_cell_length_b     5.96982
_cell_length_c     5.45313
_cell_angle_alpha  98.48206
_cell_angle_beta   107.00577
_cell_angle_gamma  122.18769
_cell_volume       142.49140
_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 0.70607 0.35478 0.13589 1.00000
  Li2 Li 0.07900 0.30774 0.47762 1.00000
  V1 V 0.03707 0.87789 0.78631 1.00000
  V2 V 0.44088 0.63638 0.08962 1.00000
  O1 O 0.29301 0.24292 0.82778 1.00000
  F1 F 0.08700 0.46269 0.19224 1.00000
  F2 F 0.63971 0.06362 0.29038 1.00000
  F3 F 0.18664 0.65345 0.74351 1.00000
  F4 F 0.68555 0.59443 0.42380 1.00000
  F5 F 0.84508 0.80610 0.03285 1.00000
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