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HEAS Data Platform · Materials Science Database

Li4V3OF11

Alexandria ALEX

Alex-ID: agm005239282 · Space group: P1 (#1)

Basic Information

Formula
Li4V3OF11
Alex-ID
agm005239282
Elements
4
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
210.25
ų
Cell a
5.5532
Å
Cell b
6.2431
Å
Cell c
6.4971
Å
α angle
104.17
°
β angle
101.44
°
γ angle
97.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4V3OF11
Li
4.00 · 21.1%
V
3.00 · 15.8%
O
1.00 · 5.3%
F
11.00 · 57.9%

Energy & Stability

Energy above hull
0.0465
eV/atom
Formation energy
-3.1177
eV/atom
Corrected total energy
-114.8324
eV
Raw total energy
-109.0841
eV

Electronic Structure

Indirect band gap
2.1576
eV
Direct band gap
2.1687
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB3C4D11_0_spg1

Decomposition

Li3VF6 LiV3(OF3)2 LiVF4

Computed at

2023-05-07 21:21:54.667470

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: agm005239282).

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 agm005239282
data_agm005239282
_cell_length_a     5.55316
_cell_length_b     6.24307
_cell_length_c     6.49709
_cell_angle_alpha  104.16948
_cell_angle_beta   101.43573
_cell_angle_gamma  97.45983
_cell_volume       210.25359
_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 0.84860 0.65258 0.45032 1.00000
  Li2 Li 0.62387 0.12739 0.36990 1.00000
  Li3 Li 0.37522 0.88212 0.63556 1.00000
  Li4 Li 0.14856 0.34562 0.53985 1.00000
  V1 V 0.29806 0.62078 0.13531 1.00000
  V2 V 0.99113 0.97580 0.99901 1.00000
  V3 V 0.70016 0.39350 0.86871 1.00000
  O1 O 0.94396 0.67512 0.02325 1.00000
  F1 F 0.94129 0.11262 0.28651 1.00000
  F2 F 0.57611 0.42105 0.15501 1.00000
  F3 F 0.34448 0.95266 0.13039 1.00000
  F4 F 0.83377 0.41180 0.60506 1.00000
  F5 F 0.57524 0.80419 0.40322 1.00000
  F6 F 0.42092 0.20187 0.59948 1.00000
  F7 F 0.16744 0.58433 0.39596 1.00000
  F8 F 0.65931 0.05466 0.87358 1.00000
  F9 F 0.42325 0.58621 0.84801 1.00000
  F10 F 0.05272 0.89407 0.70679 1.00000
  F11 F 0.07589 0.30364 0.97410 1.00000
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