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Li4VF6

Alexandria ALEX

Alex-ID: agm005220862 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Li4VF6
Alex-ID
agm005220862
Elements
3
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
244.49
ų
Cell a
3.0489
Å
Cell b
8.2534
Å
Cell c
9.7157
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4VF6
Li
8.00 · 36.4%
V
2.00 · 9.1%
F
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0654
eV/atom
Formation energy
-3.0580
eV/atom
Corrected total energy
-117.8694
eV
Raw total energy
-114.5054
eV

Electronic Structure

Indirect band gap
2.6200
eV
Direct band gap
2.8809
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB4C6_468_spg55

Decomposition

VF2 LiF

Computed at

2023-05-09 00:37:26.871653

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: agm005220862).

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 agm005220862
data_agm005220862
_cell_length_a     3.04893
_cell_length_b     8.25340
_cell_length_c     9.71569
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       244.48589
_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 0.80934 0.18874 1.00000
  Li2 Li 0.00000 0.36049 0.57355 1.00000
  Li3 Li 0.00000 0.13951 0.07355 1.00000
  Li4 Li 0.50000 0.69066 0.68874 1.00000
  Li5 Li 0.50000 0.30934 0.31126 1.00000
  Li6 Li 0.00000 0.86049 0.92645 1.00000
  Li7 Li 0.00000 0.63951 0.42645 1.00000
  Li8 Li 0.50000 0.19066 0.81126 1.00000
  V1 V 0.50000 0.00000 0.50000 1.00000
  V2 V 0.50000 0.50000 0.00000 1.00000
  F1 F 0.00000 0.91897 0.11870 1.00000
  F2 F 0.50000 0.22648 0.61515 1.00000
  F3 F 0.00000 0.10076 0.37699 1.00000
  F4 F 0.00000 0.39924 0.87699 1.00000
  F5 F 0.50000 0.27352 0.11515 1.00000
  F6 F 0.00000 0.58103 0.61870 1.00000
  F7 F 0.00000 0.41897 0.38130 1.00000
  F8 F 0.50000 0.72648 0.88485 1.00000
  F9 F 0.00000 0.60076 0.12301 1.00000
  F10 F 0.00000 0.89924 0.62301 1.00000
  F11 F 0.50000 0.77352 0.38485 1.00000
  F12 F 0.00000 0.08103 0.88130 1.00000
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