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HEAS Data Platform · Materials Science Database

Li2VO3F

Alexandria ALEX

Alex-ID: agm005234089 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Li2VO3F
Alex-ID
agm005234089
Elements
4
Sites
28
Space group
P1 (#1)
Crystal system
triclinic
Volume
290.50
ų
Cell a
5.1941
Å
Cell b
7.7214
Å
Cell c
7.8213
Å
α angle
97.96
°
β angle
102.29
°
γ angle
104.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2VO3F
Li
8.00 · 28.6%
V
4.00 · 14.3%
O
12.00 · 42.9%
F
4.00 · 14.3%

Energy & Stability

Energy above hull
0.0938
eV/atom
Formation energy
-2.5611
eV/atom
Corrected total energy
-188.6759
eV
Raw total energy
-173.5204
eV

Electronic Structure

Indirect band gap
2.6298
eV
Direct band gap
2.6380
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D3_168_spg1

Decomposition

LiVO3 LiF

Computed at

2023-05-11 08:54:01.995303

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: agm005234089).

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 agm005234089
data_agm005234089
_cell_length_a     5.19410
_cell_length_b     7.72144
_cell_length_c     7.82134
_cell_angle_alpha  97.95706
_cell_angle_beta   102.28905
_cell_angle_gamma  104.54613
_cell_volume       290.49938
_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 0.52576 0.36915 0.11045 1.00000
  Li2 Li 0.50501 0.72976 0.27724 1.00000
  Li3 Li 0.57760 0.11206 0.38699 1.00000
  Li4 Li 0.55108 0.47988 0.47545 1.00000
  Li5 Li 0.03284 0.37322 0.61077 1.00000
  Li6 Li 0.43150 0.87002 0.61073 1.00000
  Li7 Li 0.49676 0.26302 0.73827 1.00000
  Li8 Li 0.46928 0.63948 0.89076 1.00000
  V1 V 0.03806 0.89746 0.16710 1.00000
  V2 V 0.00784 0.27989 0.23027 1.00000
  V3 V 0.97397 0.72189 0.76217 1.00000
  V4 V 0.95593 0.09848 0.84109 1.00000
  O1 O 0.81009 0.25452 0.00828 1.00000
  O2 O 0.21187 0.11452 0.11433 1.00000
  O3 O 0.81916 0.00866 0.25319 1.00000
  O4 O 0.28166 0.46754 0.25021 1.00000
  O5 O 0.79377 0.34991 0.35264 1.00000
  O6 O 0.27017 0.88203 0.34803 1.00000
  O7 O 0.74968 0.13896 0.65550 1.00000
  O8 O 0.19963 0.64594 0.66206 1.00000
  O9 O 0.72032 0.52346 0.74363 1.00000
  O10 O 0.17924 0.99727 0.75251 1.00000
  O11 O 0.75242 0.88853 0.87060 1.00000
  O12 O 0.16191 0.75632 0.99236 1.00000
  F1 F 0.72331 0.66497 0.12330 1.00000
  F2 F 0.70919 0.74458 0.52623 1.00000
  F3 F 0.27401 0.26554 0.49098 1.00000
  F4 F 0.26186 0.34957 0.86798 1.00000
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