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HEAS Data Platform · Materials Science Database

LiV4OF11

Alexandria ALEX

Alex-ID: agm005249043 · Space group: P1 (#1)

Basic Information

Formula
LiV4OF11
Alex-ID
agm005249043
Elements
4
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
216.21
ų
Cell a
5.1810
Å
Cell b
5.4957
Å
Cell c
7.6216
Å
α angle
94.88
°
β angle
90.06
°
γ angle
90.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiV4OF11
Li
1.00 · 5.9%
V
4.00 · 23.5%
O
1.00 · 5.9%
F
11.00 · 64.7%

Energy & Stability

Energy above hull
0.0387
eV/atom
Formation energy
-3.1187
eV/atom
Corrected total energy
-111.9905
eV
Raw total energy
-104.5602
eV

Electronic Structure

Indirect band gap
1.0991
eV
Direct band gap
1.2721
eV
DOS at Fermi level
-0.0185
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC4D11_2_spg3

Decomposition

LiV3(OF3)2 VF3 LiVF4

Computed at

2023-05-07 11:53:15.103194

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: agm005249043).

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 agm005249043
data_agm005249043
_cell_length_a     5.18104
_cell_length_b     5.49567
_cell_length_c     7.62158
_cell_angle_alpha  94.88081
_cell_angle_beta   90.06107
_cell_angle_gamma  90.60942
_cell_volume       216.21181
_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 0.00090 0.58411 0.19166 1.00000
  V1 V 0.00317 0.00070 0.50426 1.00000
  V2 V 0.50394 0.49601 0.50049 1.00000
  V3 V 0.48453 0.48581 0.99716 1.00000
  V4 V 0.00963 0.02479 0.00061 1.00000
  O1 O 0.18897 0.31316 0.05867 1.00000
  F1 F 0.89103 0.98668 0.25659 1.00000
  F2 F 0.81802 0.31246 0.55730 1.00000
  F3 F 0.80562 0.69654 0.96820 1.00000
  F4 F 0.68973 0.19357 0.93357 1.00000
  F5 F 0.69052 0.80882 0.55417 1.00000
  F6 F 0.63542 0.49336 0.25440 1.00000
  F7 F 0.38378 0.50115 0.74033 1.00000
  F8 F 0.31332 0.18713 0.44280 1.00000
  F9 F 0.29212 0.79419 0.06566 1.00000
  F10 F 0.18669 0.68084 0.42683 1.00000
  F11 F 0.11758 0.98727 0.74469 1.00000
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