Navigation

HEAS Data Platform · Materials Science Database

Li3(AlGa)4

Alexandria ALEX

Alex-ID: agm005709306 · Space group: P-1 (#2)

Basic Information

Formula
Li3(AlGa)4
Alex-ID
agm005709306
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
182.31
ų
Cell a
2.8901
Å
Cell b
4.0489
Å
Cell c
15.7286
Å
α angle
97.45
°
β angle
92.44
°
γ angle
90.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3(AlGa)4
Li
3.00 · 27.3%
Al
4.00 · 36.4%
Ga
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0688
eV/atom
Formation energy
-0.1213
eV/atom
Corrected total energy
-34.1755
eV
Raw total energy
-34.1755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4257
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

LiAl19 Li2Ga3 LiGa

Computed at

2023-06-29 20:28:10.765228

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: agm005709306).

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 agm005709306
data_agm005709306
_cell_length_a     2.89013
_cell_length_b     4.04889
_cell_length_c     15.72857
_cell_angle_alpha  97.45205
_cell_angle_beta   92.44106
_cell_angle_gamma  90.64290
_cell_volume       182.30652
_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 0.59593 0.63638 0.27626 1.00000
  Li2 Li 0.40403 0.36364 0.72374 1.00000
  Li3 Li 0.99999 0.00002 0.00000 1.00000
  Al1 Al 0.07995 0.08835 0.18022 1.00000
  Al2 Al 0.25940 0.27392 0.54624 1.00000
  Al3 Al 0.74058 0.72611 0.45376 1.00000
  Al4 Al 0.92001 0.91168 0.81978 1.00000
  Ga1 Ga 0.53045 0.54611 0.09391 1.00000
  Ga2 Ga 0.46952 0.45392 0.90608 1.00000
  Ga3 Ga 0.86981 0.82072 0.63904 1.00000
  Ga4 Ga 0.13017 0.17931 0.36096 1.00000
Get direct link