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Li3AlF6

Alexandria ALEX

Alex-ID: agm005962238 · Space group: R-3 (#148)

Basic Information

Formula
Li3AlF6
Alex-ID
agm005962238
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
203.68
ų
Cell a
5.8850
Å
Cell b
5.8850
Å
Cell c
5.8850
Å
α angle
91.21
°
β angle
91.21
°
γ angle
91.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3AlF6
Li
6.00 · 30.0%
Al
2.00 · 10.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-3.4946
eV/atom
Corrected total energy
-105.9121
eV
Raw total energy
-105.9121
eV

Electronic Structure

Indirect band gap
7.9004
eV
Direct band gap
8.0239
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB3C6_17_spg148

Decomposition

Li3AlF6

Computed at

2023-09-17 00:08:11

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: agm005962238).

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 agm005962238
data_agm005962238
_cell_length_a     5.88497
_cell_length_b     5.88497
_cell_length_c     5.88497
_cell_angle_alpha  91.20708
_cell_angle_beta   91.20707
_cell_angle_gamma  91.20707
_cell_volume       203.67574
_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 0.44635 0.93789 0.74917 1.00000
  Li2 Li 0.93789 0.74917 0.44635 1.00000
  Li3 Li 0.25083 0.55365 0.06211 1.00000
  Li4 Li 0.74917 0.44635 0.93789 1.00000
  Li5 Li 0.06211 0.25083 0.55365 1.00000
  Li6 Li 0.55365 0.06211 0.25083 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.50000 0.50000 0.50000 1.00000
  F1 F 0.29466 0.93782 0.07194 1.00000
  F2 F 0.06218 0.92806 0.70534 1.00000
  F3 F 0.59025 0.79294 0.44780 1.00000
  F4 F 0.92806 0.70534 0.06218 1.00000
  F5 F 0.44780 0.59025 0.79294 1.00000
  F6 F 0.20706 0.55220 0.40975 1.00000
  F7 F 0.79294 0.44780 0.59025 1.00000
  F8 F 0.55220 0.40975 0.20706 1.00000
  F9 F 0.07194 0.29466 0.93782 1.00000
  F10 F 0.40975 0.20706 0.55220 1.00000
  F11 F 0.93782 0.07194 0.29466 1.00000
  F12 F 0.70534 0.06218 0.92806 1.00000
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