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HEAS Data Platform · Materials Science Database

Li4V5O9F

Alexandria ALEX

Alex-ID: agm005279905 · Space group: P1 (#1)

Basic Information

Formula
Li4V5O9F
Alex-ID
agm005279905
Elements
4
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
199.34
ų
Cell a
3.0117
Å
Cell b
5.3214
Å
Cell c
14.3095
Å
α angle
61.18
°
β angle
96.52
°
γ angle
90.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4V5O9F
Li
4.00 · 21.1%
V
5.00 · 26.3%
O
9.00 · 47.4%
F
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0713
eV/atom
Formation energy
-2.4739
eV/atom
Corrected total energy
-146.2970
eV
Raw total energy
-131.5664
eV

Electronic Structure

Indirect band gap
1.2074
eV
Direct band gap
1.4076
eV
DOS at Fermi level
-0.0046
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB4C5D9_7_spg1

Decomposition

LiVO2 V2O3 LiF

Computed at

2023-05-08 03:29:35.142155

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: agm005279905).

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 agm005279905
data_agm005279905
_cell_length_a     3.01167
_cell_length_b     5.32141
_cell_length_c     14.30950
_cell_angle_alpha  61.18019
_cell_angle_beta   96.52069
_cell_angle_gamma  90.46533
_cell_volume       199.33816
_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 0.39084 0.36673 0.32585 1.00000
  Li2 Li 0.10453 0.35608 0.78163 1.00000
  Li3 Li 0.99232 0.92097 0.52655 1.00000
  Li4 Li 0.78778 0.81306 0.12937 1.00000
  V1 V 0.06359 0.02975 0.70339 1.00000
  V2 V 0.29575 0.29073 0.12758 1.00000
  V3 V 0.69272 0.67524 0.90835 1.00000
  V4 V 0.48928 0.45256 0.51425 1.00000
  V5 V 0.89189 0.87671 0.32104 1.00000
  O1 O 0.03935 0.46107 0.60845 1.00000
  O2 O 0.13471 0.62409 0.82957 1.00000
  O3 O 0.53052 0.01069 0.61107 1.00000
  O4 O 0.33985 0.85405 0.22350 1.00000
  O5 O 0.44090 0.90124 0.41365 1.00000
  O6 O 0.60833 0.08454 0.79771 1.00000
  O7 O 0.74667 0.28126 0.03757 1.00000
  O8 O 0.84474 0.32979 0.21823 1.00000
  O9 O 0.93633 0.44036 0.41702 1.00000
  F1 F 0.24980 0.74142 0.01071 1.00000
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