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Li2V2F7

Alexandria ALEX

Alex-ID: agm005259226 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Li2V2F7
Alex-ID
agm005259226
Elements
3
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
279.41
ų
Cell a
7.3631
Å
Cell b
7.3631
Å
Cell c
7.3631
Å
α angle
122.79
°
β angle
118.28
°
γ angle
89.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2V2F7
Li
4.00 · 18.2%
V
4.00 · 18.2%
F
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0972
eV/atom
Formation energy
-3.0585
eV/atom
Corrected total energy
-131.3045
eV
Raw total energy
-124.5765
eV

Electronic Structure

Indirect band gap
0.0099
eV
Direct band gap
0.0099
eV
DOS at Fermi level
6.2963
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

A2B2C7_1083_spg74

Decomposition

LiV2F6 Li3VF6 VF2

Computed at

2023-05-08 23:13:03.090925

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: agm005259226).

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 agm005259226
data_agm005259226
_cell_length_a     7.36315
_cell_length_b     7.36315
_cell_length_c     7.36315
_cell_angle_alpha  122.79108
_cell_angle_beta   118.27738
_cell_angle_gamma  89.12231
_cell_volume       279.40828
_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 0.50000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Li3 Li 0.50000 0.50000 0.00000 1.00000
  Li4 Li 0.00000 0.50000 0.00000 1.00000
  V1 V 0.50000 0.00000 0.00000 1.00000
  V2 V 0.00000 0.50000 0.50000 1.00000
  V3 V 0.50000 0.00000 0.50000 1.00000
  V4 V 0.00000 0.00000 0.50000 1.00000
  F1 F 0.75000 0.90103 0.15103 1.00000
  F2 F 0.57504 0.33856 0.76353 1.00000
  F3 F 0.07654 0.34195 0.66620 1.00000
  F4 F 0.57654 0.91034 0.73460 1.00000
  F5 F 0.17574 0.91034 0.33380 1.00000
  F6 F 0.67574 0.34195 0.26540 1.00000
  F7 F 0.07504 0.31151 0.23647 1.00000
  F8 F 0.92496 0.68849 0.76353 1.00000
  F9 F 0.32426 0.65805 0.73460 1.00000
  F10 F 0.82426 0.08966 0.66620 1.00000
  F11 F 0.42346 0.08966 0.26540 1.00000
  F12 F 0.92346 0.65805 0.33380 1.00000
  F13 F 0.42496 0.66144 0.23647 1.00000
  F14 F 0.25000 0.09897 0.84897 1.00000
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