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Li8Ga

Alexandria ALEX

Alex-ID: agm003300136 · Space group: I4/mmm (#139)

Basic Information

Formula
Li8Ga
Alex-ID
agm003300136
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
162.69
ų
Cell a
4.5074
Å
Cell b
6.4166
Å
Cell c
6.4166
Å
α angle
82.91
°
β angle
69.44
°
γ angle
69.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li8Ga
Li
8.00 · 88.9%
Ga
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0159
eV/atom
Formation energy
-0.0842
eV/atom
Corrected total energy
-19.0977
eV
Raw total energy
-19.0977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7611
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_5_spg139

Decomposition

Li4Ga Li

Computed at

2022-01-17 20:24:38.023705

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: agm003300136).

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 agm003300136
data_agm003300136
_cell_length_a     4.50740
_cell_length_b     6.41664
_cell_length_c     6.41664
_cell_angle_alpha  82.91390
_cell_angle_beta   69.43759
_cell_angle_gamma  69.43759
_cell_volume       162.69028
_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 0.34218 1.00000 0.31564 1.00000
  Li2 Li 0.65782 0.00000 0.68436 1.00000
  Li3 Li 0.67674 0.32326 0.32326 1.00000
  Li4 Li 0.34218 0.31564 1.00000 1.00000
  Li5 Li 0.00000 0.32326 0.67674 1.00000
  Li6 Li 0.65782 0.68436 0.00000 1.00000
  Li7 Li 0.32326 0.67674 0.67674 1.00000
  Li8 Li 1.00000 0.67674 0.32326 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
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