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Li3V2(O2F)2

Alexandria ALEX

Alex-ID: agm005252640 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Li3V2(O2F)2
Alex-ID
agm005252640
Elements
4
Sites
22
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
224.10
ų
Cell a
5.8467
Å
Cell b
5.2497
Å
Cell c
7.3094
Å
α angle
87.31
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3V2(O2F)2
Li
6.00 · 27.3%
V
4.00 · 18.2%
O
8.00 · 36.4%
F
4.00 · 18.2%

Energy & Stability

Energy above hull
0.0737
eV/atom
Formation energy
-2.6722
eV/atom
Corrected total energy
-152.0936
eV
Raw total energy
-139.7473
eV

Electronic Structure

Indirect band gap
0.4558
eV
Direct band gap
0.4638
eV
DOS at Fermi level
-0.0866
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

A2B2C3D4_27_spg11

Decomposition

V3O5 Li3VO4 V2O3 LiF

Computed at

2023-05-08 23:27:31.153625

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: agm005252640).

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 agm005252640
data_agm005252640
_cell_length_a     5.84667
_cell_length_b     5.24971
_cell_length_c     7.30941
_cell_angle_alpha  87.30825
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       224.10287
_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 0.75000 0.15191 0.36560 1.00000
  Li2 Li 0.25000 0.84809 0.63440 1.00000
  Li3 Li 0.99416 0.68822 0.37154 1.00000
  Li4 Li 0.00584 0.31178 0.62846 1.00000
  Li5 Li 0.50584 0.68822 0.37154 1.00000
  Li6 Li 0.49416 0.31178 0.62846 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  V2 V 0.50000 0.00000 0.00000 1.00000
  V3 V 0.75000 0.50844 0.98815 1.00000
  V4 V 0.25000 0.49156 0.01185 1.00000
  O1 O 0.75000 0.18872 0.85847 1.00000
  O2 O 0.25000 0.81128 0.14153 1.00000
  O3 O 0.75000 0.81911 0.14721 1.00000
  O4 O 0.25000 0.18089 0.85279 1.00000
  O5 O 0.00599 0.66325 0.85813 1.00000
  O6 O 0.99401 0.33675 0.14187 1.00000
  O7 O 0.49401 0.66325 0.85813 1.00000
  O8 O 0.50599 0.33675 0.14187 1.00000
  F1 F 0.00000 0.00000 0.50000 1.00000
  F2 F 0.50000 0.00000 0.50000 1.00000
  F3 F 0.75000 0.47181 0.48651 1.00000
  F4 F 0.25000 0.52819 0.51349 1.00000
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