Navigation

HEAS Data Platform · Materials Science Database

Rb3Li2VF8

Alexandria ALEX

Alex-ID: agm004669554 · Space group: P-3m1 (#164)

Basic Information

Formula
Rb3Li2VF8
Alex-ID
agm004669554
Elements
4
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
234.97
ų
Cell a
5.8498
Å
Cell b
5.8498
Å
Cell c
7.9287
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Li2VF8
Rb
3.00 · 21.4%
Li
2.00 · 14.3%
V
1.00 · 7.1%
F
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0535
eV/atom
Formation energy
-3.1105
eV/atom
Corrected total energy
-70.7601
eV
Raw total energy
-69.0781
eV

Electronic Structure

Indirect band gap
2.4524
eV
Direct band gap
2.5079
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C3D8_18_spg164

Decomposition

Rb3VF6 LiF

Computed at

2022-06-22 10:00:13.565774

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: agm004669554).

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 agm004669554
data_agm004669554
_cell_length_a     5.84976
_cell_length_b     5.84976
_cell_length_c     7.92867
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       234.96743
_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
  Rb1 Rb 0.33333 0.66667 0.70556 1.00000
  Rb2 Rb 0.66667 0.33333 0.29444 1.00000
  Rb3 Rb 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.33333 0.66667 0.25687 1.00000
  Li2 Li 0.66667 0.33333 0.74313 1.00000
  V1 V 0.00000 0.00000 0.50000 1.00000
  F1 F 0.33333 0.66667 0.03394 1.00000
  F2 F 0.66667 0.33333 0.96606 1.00000
  F3 F 0.15872 0.84128 0.35375 1.00000
  F4 F 0.84128 0.15872 0.64625 1.00000
  F5 F 0.15872 0.31745 0.35375 1.00000
  F6 F 0.84128 0.68255 0.64625 1.00000
  F7 F 0.68255 0.84128 0.35375 1.00000
  F8 F 0.31745 0.15872 0.64625 1.00000
Get direct link