Navigation

HEAS Data Platform · Materials Science Database

Li4Al5Ga2

Alexandria ALEX

Alex-ID: agm005642606 · Space group: P2/m (#10)

Basic Information

Formula
Li4Al5Ga2
Alex-ID
agm005642606
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
185.05
ų
Cell a
2.8610
Å
Cell b
8.2842
Å
Cell c
8.8175
Å
α angle
117.69
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Al5Ga2
Li
4.00 · 36.4%
Al
5.00 · 45.5%
Ga
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1292
eV/atom
Formation energy
-0.0617
eV/atom
Corrected total energy
-33.1201
eV
Raw total energy
-33.1201
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1239
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_107_spg65

Decomposition

Li5Ga4 LiAl19 Li4Al3Ga

Computed at

2023-06-22 00:43:06.602638

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: agm005642606).

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 agm005642606
data_agm005642606
_cell_length_a     2.86103
_cell_length_b     8.28422
_cell_length_c     8.81750
_cell_angle_alpha  117.69331
_cell_angle_beta   90.00003
_cell_angle_gamma  89.99998
_cell_volume       185.04708
_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 0.50000 0.77742 0.52843 1.00000
  Li2 Li 0.50000 0.23330 0.00884 1.00000
  Li3 Li 0.50000 0.22258 0.47157 1.00000
  Li4 Li 0.50000 0.76670 0.99116 1.00000
  Al1 Al 0.00000 0.45698 0.31826 1.00000
  Al2 Al 1.00000 0.08218 0.17333 1.00000
  Al3 Al 0.00000 0.50000 0.00000 1.00000
  Al4 Al 0.00000 0.91782 0.82667 1.00000
  Al5 Al 1.00000 0.54302 0.68174 1.00000
  Ga1 Ga 0.00000 0.15787 0.70078 1.00000
  Ga2 Ga 1.00000 0.84213 0.29922 1.00000
Get direct link