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HEAS Data Platform · Materials Science Database

Li3V2F9

Alexandria ALEX

Alex-ID: agm005261092 · Space group: C2 (#5)

Basic Information

Formula
Li3V2F9
Alex-ID
agm005261092
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
195.83
ų
Cell a
5.6665
Å
Cell b
5.6665
Å
Cell c
7.4496
Å
α angle
83.79
°
β angle
83.79
°
γ angle
55.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3V2F9
Li
3.00 · 21.4%
V
2.00 · 14.3%
F
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0784
eV/atom
Formation energy
-3.1430
eV/atom
Corrected total energy
-80.7652
eV
Raw total energy
-77.4012
eV

Electronic Structure

Indirect band gap
2.2902
eV
Direct band gap
2.2958
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

A2B3C9_88_spg5

Decomposition

LiVF4 Li3VF6

Computed at

2023-05-06 16:11:51.155844

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: agm005261092).

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 agm005261092
data_agm005261092
_cell_length_a     5.66652
_cell_length_b     5.66652
_cell_length_c     7.44962
_cell_angle_alpha  83.79062
_cell_angle_beta   83.79062
_cell_angle_gamma  55.57501
_cell_volume       195.83098
_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 0.45249 0.82684 0.53555 1.00000
  Li2 Li 0.03194 0.96806 0.00000 1.00000
  Li3 Li 0.17316 0.54751 0.46445 1.00000
  V1 V 0.66516 0.61476 0.15464 1.00000
  V2 V 0.38524 0.33484 0.84536 1.00000
  F1 F 0.47435 0.01266 0.03944 1.00000
  F2 F 0.35049 0.72269 0.33275 1.00000
  F3 F 0.83317 0.66153 0.35882 1.00000
  F4 F 0.84881 0.21334 0.19002 1.00000
  F5 F 0.98734 0.52565 0.96056 1.00000
  F6 F 0.27731 0.64951 0.66725 1.00000
  F7 F 0.39521 0.60479 0.00000 1.00000
  F8 F 0.33847 0.16683 0.64118 1.00000
  F9 F 0.78666 0.15119 0.80998 1.00000
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