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LiVOF3

Alexandria ALEX

Alex-ID: agm005240307 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
LiVOF3
Alex-ID
agm005240307
Elements
4
Sites
24
Space group
C2 (#5)
Crystal system
monoclinic
Volume
290.00
ų
Cell a
7.1440
Å
Cell b
7.1440
Å
Cell c
6.1855
Å
α angle
89.49
°
β angle
89.49
°
γ angle
113.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiVOF3
Li
4.00 · 16.7%
V
4.00 · 16.7%
O
4.00 · 16.7%
F
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0875
eV/atom
Formation energy
-2.9049
eV/atom
Corrected total energy
-150.7264
eV
Raw total energy
-141.1893
eV

Electronic Structure

Indirect band gap
1.4455
eV
Direct band gap
1.4860
eV
DOS at Fermi level
-0.0005
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD3_857_spg5

Decomposition

Li2VF6 Li3VF6 V4O9 LiVF4

Computed at

2023-05-09 20:57:34.786904

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: agm005240307).

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 agm005240307
data_agm005240307
_cell_length_a     7.14400
_cell_length_b     7.14400
_cell_length_c     6.18549
_cell_angle_alpha  89.49125
_cell_angle_beta   89.49125
_cell_angle_gamma  113.25791
_cell_volume       289.99589
_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 0.21174 0.10231 0.26693 1.00000
  Li2 Li 0.80463 0.19537 0.50000 1.00000
  Li3 Li 0.28474 0.71526 0.00000 1.00000
  Li4 Li 0.89769 0.78826 0.73307 1.00000
  V1 V 0.63054 0.36946 0.00000 1.00000
  V2 V 0.68677 0.80821 0.24231 1.00000
  V3 V 0.19179 0.31323 0.75769 1.00000
  V4 V 0.29607 0.70393 0.50000 1.00000
  O1 O 0.35837 0.25987 0.97320 1.00000
  O2 O 0.74013 0.64163 0.02680 1.00000
  O3 O 0.55804 0.89498 0.45973 1.00000
  O4 O 0.10502 0.44196 0.54027 1.00000
  F1 F 0.92851 0.04781 0.25409 1.00000
  F2 F 0.69081 0.29284 0.25955 1.00000
  F3 F 0.40530 0.58046 0.25785 1.00000
  F4 F 0.95219 0.07149 0.74591 1.00000
  F5 F 0.57095 0.92220 0.02638 1.00000
  F6 F 0.19513 0.81760 0.26975 1.00000
  F7 F 0.18240 0.80487 0.73025 1.00000
  F8 F 0.79551 0.69083 0.46047 1.00000
  F9 F 0.07780 0.42905 0.97362 1.00000
  F10 F 0.41954 0.59470 0.74215 1.00000
  F11 F 0.30917 0.20449 0.53953 1.00000
  F12 F 0.70716 0.30919 0.74045 1.00000
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