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LiAlF4

Alexandria ALEX

Alex-ID: agm002284697 · Space group: P2_1/c (#14)

Basic Information

Formula
LiAlF4
Alex-ID
agm002284697
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
122.54
ų
Cell a
4.5746
Å
Cell b
5.4584
Å
Cell c
5.9635
Å
α angle
55.38
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAlF4
Li
2.00 · 16.7%
Al
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
-3.6572
eV/atom
Corrected total energy
-66.5694
eV
Raw total energy
-66.5694
eV

Electronic Structure

Indirect band gap
7.4366
eV
Direct band gap
7.4366
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_211_spg14

Decomposition

LiAlF4

Computed at

2019-01-04 17:53:53

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: agm002284697).

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 agm002284697
data_agm002284697
_cell_length_a     4.57463
_cell_length_b     5.45835
_cell_length_c     5.96355
_cell_angle_alpha  55.37590
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       122.53737
_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 0.00000 0.00000 0.50000 1.00000
  Li2 Li 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  F1 F 0.72384 0.69377 0.18131 1.00000
  F2 F 0.77616 0.19377 0.68131 1.00000
  F3 F 0.32852 0.30947 0.37504 1.00000
  F4 F 0.82852 0.19053 0.12496 1.00000
  F5 F 0.17148 0.80947 0.87504 1.00000
  F6 F 0.67148 0.69053 0.62496 1.00000
  F7 F 0.22384 0.80623 0.31869 1.00000
  F8 F 0.27616 0.30623 0.81869 1.00000
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