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HEAS Data Platform · Materials Science Database

LiV3OF11

Alexandria ALEX

Alex-ID: agm005277905 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
LiV3OF11
Alex-ID
agm005277905
Elements
4
Sites
32
Space group
P-1 (#2)
Crystal system
triclinic
Volume
434.04
ų
Cell a
5.1728
Å
Cell b
5.3665
Å
Cell c
15.8136
Å
α angle
98.53
°
β angle
89.22
°
γ angle
90.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiV3OF11
Li
2.00 · 6.3%
V
6.00 · 18.8%
O
2.00 · 6.3%
F
22.00 · 68.8%

Energy & Stability

Energy above hull
0.0552
eV/atom
Formation energy
-2.9737
eV/atom
Corrected total energy
-194.8654
eV
Raw total energy
-183.3688
eV

Electronic Structure

Indirect band gap
0.0840
eV
Direct band gap
0.1051
eV
DOS at Fermi level
9.7496
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC3D11_32_spg2

Decomposition

VF4 VOF2 LiVF5

Computed at

2024-10-15 21:34:24

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: agm005277905).

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 agm005277905
data_agm005277905
_cell_length_a     5.17284
_cell_length_b     5.36647
_cell_length_c     15.81357
_cell_angle_alpha  98.52518
_cell_angle_beta   89.22136
_cell_angle_gamma  90.98897
_cell_volume       434.04086
_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 0.97120 0.69830 0.72769 1.00000
  Li2 Li 0.02880 0.30170 0.27231 1.00000
  V1 V 0.00416 0.19668 0.83842 1.00000
  V2 V 0.50000 0.00000 0.50000 1.00000
  V3 V 0.52506 0.33614 0.16054 1.00000
  V4 V 0.99584 0.80332 0.16158 1.00000
  V5 V 0.47494 0.66386 0.83946 1.00000
  V6 V 0.00000 0.50000 0.50000 1.00000
  O1 O 0.17508 0.47887 0.80903 1.00000
  O2 O 0.82492 0.52113 0.19097 1.00000
  F1 F 0.32190 0.63000 0.13921 1.00000
  F2 F 0.67810 0.37000 0.86079 1.00000
  F3 F 0.07990 0.92720 0.27270 1.00000
  F4 F 0.40114 0.05903 0.60843 1.00000
  F5 F 0.09118 0.23485 0.94658 1.00000
  F6 F 0.59886 0.94097 0.39157 1.00000
  F7 F 0.58530 0.25452 0.05044 1.00000
  F8 F 0.92010 0.07280 0.72730 1.00000
  F9 F 0.18689 0.79773 0.47201 1.00000
  F10 F 0.30568 0.96474 0.81062 1.00000
  F11 F 0.19220 0.12492 0.14200 1.00000
  F12 F 0.68512 0.70038 0.52228 1.00000
  F13 F 0.80780 0.87508 0.85800 1.00000
  F14 F 0.38782 0.39879 0.27067 1.00000
  F15 F 0.08657 0.58312 0.61195 1.00000
  F16 F 0.41470 0.74548 0.94956 1.00000
  F17 F 0.90882 0.76515 0.05342 1.00000
  F18 F 0.91343 0.41688 0.38805 1.00000
  F19 F 0.61218 0.60121 0.72933 1.00000
  F20 F 0.31488 0.29962 0.47772 1.00000
  F21 F 0.69432 0.03526 0.18938 1.00000
  F22 F 0.81311 0.20227 0.52799 1.00000
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