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HEAS Data Platform · Materials Science Database

LiV3OF11

Alexandria ALEX

Alex-ID: agm005288152 · Space group: P1 (#1)

Basic Information

Formula
LiV3OF11
Alex-ID
agm005288152
Elements
4
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
227.29
ų
Cell a
5.4420
Å
Cell b
6.3236
Å
Cell c
7.6411
Å
α angle
111.70
°
β angle
110.34
°
γ angle
88.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiV3OF11
Li
1.00 · 6.3%
V
3.00 · 18.8%
O
1.00 · 6.3%
F
11.00 · 68.8%

Energy & Stability

Energy above hull
0.0375
eV/atom
Formation energy
-2.9914
eV/atom
Corrected total energy
-97.7161
eV
Raw total energy
-91.9678
eV

Electronic Structure

Indirect band gap
1.6770
eV
Direct band gap
1.6842
eV
DOS at Fermi level
0.0000
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC3D11_30_spg1

Decomposition

VF4 VOF2 LiVF5

Computed at

2023-05-07 07:14:57.208551

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: agm005288152).

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 agm005288152
data_agm005288152
_cell_length_a     5.44195
_cell_length_b     6.32361
_cell_length_c     7.64105
_cell_angle_alpha  111.69761
_cell_angle_beta   110.33888
_cell_angle_gamma  88.88282
_cell_volume       227.28696
_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 0.30574 0.55153 0.69148 1.00000
  V1 V 0.60811 0.18768 0.35235 1.00000
  V2 V 0.33270 0.70832 0.19914 1.00000
  V3 V 0.92704 0.92745 0.93496 1.00000
  O1 O 0.28631 0.98897 0.16820 1.00000
  F1 F 0.75816 0.06082 0.13750 1.00000
  F2 F 0.96369 0.64798 0.00208 1.00000
  F3 F 0.93922 0.31177 0.52203 1.00000
  F4 F 0.60161 0.78938 0.75498 1.00000
  F5 F 0.49146 0.42269 0.26046 1.00000
  F6 F 0.66879 0.88857 0.39295 1.00000
  F7 F 0.47449 0.30120 0.55577 1.00000
  F8 F 0.42922 0.57055 0.98248 1.00000
  F9 F 0.19669 0.72603 0.38279 1.00000
  F10 F 0.98284 0.20220 0.93833 1.00000
  F11 F 0.07784 0.78864 0.74603 1.00000
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