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HEAS Data Platform · Materials Science Database

LiV2F7

Alexandria ALEX

Alex-ID: agm005229498 · Space group: C2/c (#15)

Basic Information

Formula
LiV2F7
Alex-ID
agm005229498
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
241.30
ų
Cell a
9.1066
Å
Cell b
9.1066
Å
Cell c
5.6130
Å
α angle
88.01
°
β angle
88.01
°
γ angle
31.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiV2F7
Li
2.00 · 10.0%
V
4.00 · 20.0%
F
14.00 · 70.0%

Energy & Stability

Energy above hull
0.0137
eV/atom
Formation energy
-3.2070
eV/atom
Corrected total energy
-124.3296
eV
Raw total energy
-117.6016
eV

Electronic Structure

Indirect band gap
2.1112
eV
Direct band gap
2.1112
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB2C7_212_spg15

Decomposition

LiVF4 VF3

Computed at

2023-05-08 05:11:24.063123

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: agm005229498).

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 agm005229498
data_agm005229498
_cell_length_a     9.10661
_cell_length_b     9.10661
_cell_length_c     5.61297
_cell_angle_alpha  88.00731
_cell_angle_beta   88.00731
_cell_angle_gamma  31.24626
_cell_volume       241.29793
_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 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.50000 1.00000
  V1 V 0.85023 0.36098 0.20735 1.00000
  V2 V 0.36098 0.85023 0.70735 1.00000
  V3 V 0.63902 0.14977 0.29265 1.00000
  V4 V 0.14977 0.63902 0.79265 1.00000
  F1 F 0.63762 0.51029 0.90643 1.00000
  F2 F 0.51029 0.63762 0.40643 1.00000
  F3 F 0.20075 0.07810 0.01034 1.00000
  F4 F 0.07810 0.20075 0.51034 1.00000
  F5 F 0.61274 0.79975 0.69771 1.00000
  F6 F 0.79975 0.61274 0.19771 1.00000
  F7 F 0.20025 0.38726 0.80229 1.00000
  F8 F 0.38726 0.20025 0.30229 1.00000
  F9 F 0.92190 0.79925 0.48966 1.00000
  F10 F 0.79925 0.92190 0.98966 1.00000
  F11 F 0.48971 0.36238 0.59357 1.00000
  F12 F 0.36238 0.48971 0.09357 1.00000
  F13 F 0.88763 0.11237 0.25000 1.00000
  F14 F 0.11237 0.88763 0.75000 1.00000
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