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Li3AlGa3

Alexandria ALEX

Alex-ID: agm003545106 · Space group: C2/m (#12)

Basic Information

Formula
Li3AlGa3
Alex-ID
agm003545106
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
254.96
ų
Cell a
6.0959
Å
Cell b
6.0959
Å
Cell c
6.9358
Å
α angle
84.73
°
β angle
84.73
°
γ angle
93.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3AlGa3
Li
6.00 · 42.9%
Al
2.00 · 14.3%
Ga
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1276
eV/atom
Formation energy
-0.1446
eV/atom
Corrected total energy
-39.1743
eV
Raw total energy
-39.1743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0546
eV
DOS at Fermi level
4.2658
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_417_spg12

Decomposition

LiAl19 Li2Ga3 LiGa

Computed at

2022-03-25 11:05:42.480811

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: agm003545106).

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 agm003545106
data_agm003545106
_cell_length_a     6.09589
_cell_length_b     6.09589
_cell_length_c     6.93584
_cell_angle_alpha  84.72999
_cell_angle_beta   84.72999
_cell_angle_gamma  93.41944
_cell_volume       254.95737
_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 0.54809 0.54809 0.28806 1.00000
  Li2 Li 0.14799 0.85201 0.50000 1.00000
  Li3 Li 0.85201 0.14799 0.50000 1.00000
  Li4 Li 0.26555 0.73445 0.00000 1.00000
  Li5 Li 0.73445 0.26555 0.00000 1.00000
  Li6 Li 0.45191 0.45191 0.71194 1.00000
  Al1 Al 0.76316 0.76316 0.86993 1.00000
  Al2 Al 0.23684 0.23684 0.13007 1.00000
  Ga1 Ga 0.90385 0.90385 0.18748 1.00000
  Ga2 Ga 0.97488 0.47965 0.68599 1.00000
  Ga3 Ga 0.47965 0.97488 0.68599 1.00000
  Ga4 Ga 0.02512 0.52035 0.31401 1.00000
  Ga5 Ga 0.52035 0.02512 0.31401 1.00000
  Ga6 Ga 0.09615 0.09615 0.81252 1.00000
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