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Li8Al3Ga

Alexandria ALEX

Alex-ID: agm016336754 · Space group: Cm (#8)

Basic Information

Formula
Li8Al3Ga
Alex-ID
agm016336754
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
194.12
ų
Cell a
6.3852
Å
Cell b
6.3852
Å
Cell c
5.2850
Å
α angle
71.87
°
β angle
108.13
°
γ angle
91.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li8Al3Ga
Li
8.00 · 66.7%
Al
3.00 · 25.0%
Ga
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2015
eV/atom
Corrected total energy
-31.9950
eV
Raw total energy
-31.9950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0289
eV
DOS at Fermi level
2.4887
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_571_spg12

Decomposition

Li8Al3Ga

Computed at

2024-12-08 14:51:20

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: agm016336754).

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 agm016336754
data_agm016336754
_cell_length_a     6.38520
_cell_length_b     6.38520
_cell_length_c     5.28502
_cell_angle_alpha  71.87187
_cell_angle_beta   108.12813
_cell_angle_gamma  91.86193
_cell_volume       194.12003
_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 0.11981 0.88019 0.74274 1.00000
  Li2 Li 0.95539 0.54582 0.06960 1.00000
  Li3 Li 0.45418 0.04461 0.06960 1.00000
  Li4 Li 0.62450 0.37550 0.73528 1.00000
  Li5 Li 0.79556 0.20444 0.41986 1.00000
  Li6 Li 0.12489 0.36622 0.76867 1.00000
  Li7 Li 0.63378 0.87511 0.76867 1.00000
  Li8 Li 0.29197 0.70803 0.43297 1.00000
  Al1 Al 0.28572 0.20942 0.40141 1.00000
  Al2 Al 0.79058 0.71428 0.40141 1.00000
  Al3 Al 0.46032 0.53968 0.09641 1.00000
  Ga1 Ga 0.96075 0.03925 0.09405 1.00000
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