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Li3V2F9

Alexandria ALEX

Alex-ID: agm005284793 · Space group: P3c1 (#158)

Alexandria Database API

Basic Information

Formula
Li3V2F9
Alex-ID
agm005284793
Elements
3
Sites
28
Space group
P3c1 (#158)
Crystal system
trigonal
Volume
322.93
ų
Cell a
5.1130
Å
Cell b
5.1130
Å
Cell c
14.2635
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3V2F9
Li
6.00 · 21.4%
V
4.00 · 14.3%
F
18.00 · 64.3%

Energy & Stability

Energy above hull
0.0529
eV/atom
Formation energy
-3.1685
eV/atom
Corrected total energy
-162.2441
eV
Raw total energy
-155.5161
eV

Electronic Structure

Indirect band gap
2.1125
eV
Direct band gap
2.1175
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

A2B3C9_22_spg158

Decomposition

LiVF4 Li3VF6

Computed at

2023-05-11 08:45:25.033363

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: agm005284793).

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 agm005284793
data_agm005284793
_cell_length_a     5.11302
_cell_length_b     5.11302
_cell_length_c     14.26352
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       322.93316
_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 0.33333 0.66667 0.18635 1.00000
  Li2 Li 0.33333 0.66667 0.48486 1.00000
  Li3 Li 0.33333 0.66667 0.98486 1.00000
  Li4 Li 0.33333 0.66667 0.68635 1.00000
  Li5 Li 0.66667 0.33333 0.99775 1.00000
  Li6 Li 0.66667 0.33333 0.49775 1.00000
  V1 V 0.00000 0.00000 0.35089 1.00000
  V2 V 0.00000 0.00000 0.14474 1.00000
  V3 V 0.00000 0.00000 0.64474 1.00000
  V4 V 0.00000 0.00000 0.85089 1.00000
  F1 F 0.01756 0.67035 0.58347 1.00000
  F2 F 0.32965 0.98244 0.08347 1.00000
  F3 F 0.01756 0.34722 0.08347 1.00000
  F4 F 0.32965 0.34722 0.58347 1.00000
  F5 F 0.27213 0.29408 0.24619 1.00000
  F6 F 0.65278 0.98244 0.58347 1.00000
  F7 F 0.32412 0.31764 0.92190 1.00000
  F8 F 0.65278 0.67035 0.08347 1.00000
  F9 F 0.27213 0.97805 0.74619 1.00000
  F10 F 0.32412 0.00648 0.42190 1.00000
  F11 F 0.70592 0.72787 0.74619 1.00000
  F12 F 0.68236 0.67588 0.42190 1.00000
  F13 F 0.99352 0.67588 0.92190 1.00000
  F14 F 0.02195 0.72787 0.24619 1.00000
  F15 F 0.68236 0.00648 0.92190 1.00000
  F16 F 0.70592 0.97805 0.24619 1.00000
  F17 F 0.99352 0.31764 0.42190 1.00000
  F18 F 0.02195 0.29408 0.74619 1.00000
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