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Li3V4O11F

Alexandria ALEX

Alex-ID: agm005284794 · Space group: P1 (#1)

Basic Information

Formula
Li3V4O11F
Alex-ID
agm005284794
Elements
4
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
212.10
ų
Cell a
5.0027
Å
Cell b
5.0335
Å
Cell c
8.9457
Å
α angle
93.00
°
β angle
91.68
°
γ angle
109.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3V4O11F
Li
3.00 · 15.8%
V
4.00 · 21.1%
O
11.00 · 57.9%
F
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0804
eV/atom
Formation energy
-2.3903
eV/atom
Corrected total energy
-143.5927
eV
Raw total energy
-129.1395
eV

Electronic Structure

Indirect band gap
1.9044
eV
Direct band gap
2.0421
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D11_23_spg1

Decomposition

LiVO3 V2O5 LiF

Computed at

2023-05-07 21:23:44.920159

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: agm005284794).

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 agm005284794
data_agm005284794
_cell_length_a     5.00265
_cell_length_b     5.03351
_cell_length_c     8.94569
_cell_angle_alpha  92.99930
_cell_angle_beta   91.67756
_cell_angle_gamma  109.25981
_cell_volume       212.10312
_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 0.41285 0.82173 0.12240 1.00000
  Li2 Li 0.09949 0.65554 0.39527 1.00000
  Li3 Li 0.60845 0.16036 0.87028 1.00000
  V1 V 0.49484 0.29421 0.37201 1.00000
  V2 V 0.95806 0.73899 0.87407 1.00000
  V3 V 0.06806 0.17719 0.12463 1.00000
  V4 V 0.54647 0.77428 0.62945 1.00000
  O1 O 0.46243 0.98535 0.49247 1.00000
  O2 O 0.32386 0.48778 0.23980 1.00000
  O3 O 0.01469 0.51042 0.99741 1.00000
  O4 O 0.76210 0.91809 0.01048 1.00000
  O5 O 0.83825 0.01219 0.71954 1.00000
  O6 O 0.72620 0.59126 0.47895 1.00000
  O7 O 0.27099 0.78144 0.75496 1.00000
  O8 O 0.73113 0.23852 0.25138 1.00000
  O9 O 0.13860 0.97492 0.26352 1.00000
  O10 O 0.28031 0.10600 0.98985 1.00000
  O11 O 0.66427 0.51012 0.77114 1.00000
  F1 F 0.22688 0.40631 0.52229 1.00000
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