Navigation

HEAS Data Platform · Materials Science Database

Li2Al6Ga

Alexandria ALEX

Alex-ID: agm005674908 · Space group: C2/m (#12)

Basic Information

Formula
Li2Al6Ga
Alex-ID
agm005674908
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
148.65
ų
Cell a
4.1356
Å
Cell b
6.3716
Å
Cell c
6.3199
Å
α angle
108.07
°
β angle
109.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Al6Ga
Li
2.00 · 22.2%
Al
6.00 · 66.7%
Ga
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0485
eV/atom
Formation energy
-0.0768
eV/atom
Corrected total energy
-30.0216
eV
Raw total energy
-30.0216
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3198
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_734_spg12

Decomposition

Li5Ga4 LiAl19 Li4Al3Ga

Computed at

2023-07-08 11:15:39.792721

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: agm005674908).

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 agm005674908
data_agm005674908
_cell_length_a     4.13564
_cell_length_b     6.37158
_cell_length_c     6.31992
_cell_angle_alpha  108.06776
_cell_angle_beta   109.09837
_cell_angle_gamma  90.00000
_cell_volume       148.64997
_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 0.94728 0.17704 0.89455 1.00000
  Li2 Li 0.05272 0.82296 0.10545 1.00000
  Al1 Al 0.38655 0.83419 0.77309 1.00000
  Al2 Al 0.61345 0.16581 0.22691 1.00000
  Al3 Al 0.72593 0.83995 0.45185 1.00000
  Al4 Al 0.16777 0.49816 0.33554 1.00000
  Al5 Al 0.27407 0.16005 0.54815 1.00000
  Al6 Al 0.83223 0.50184 0.66446 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
Get direct link