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Li5Ga3

Alexandria ALEX

Alex-ID: agm007928131 · Space group: Cmmm (#65)

Basic Information

Formula
Li5Ga3
Alex-ID
agm007928131
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
123.47
ų
Cell a
5.4412
Å
Cell b
5.4412
Å
Cell c
4.3059
Å
α angle
90.00
°
β angle
90.00
°
γ angle
75.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Ga3
Li
5.00 · 62.5%
Ga
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0575
eV/atom
Formation energy
-0.2535
eV/atom
Corrected total energy
-20.6851
eV
Raw total energy
-20.6851
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
1.9421
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_89_spg12

Decomposition

Li3Ga2 Li2Ga

Computed at

2024-04-22 16:15:30.913631

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: agm007928131).

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 agm007928131
data_agm007928131
_cell_length_a     5.44125
_cell_length_b     5.44125
_cell_length_c     4.30586
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  75.57484
_cell_volume       123.46529
_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 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.00000 1.00000
  Li3 Li 0.00000 0.50000 0.00000 1.00000
  Li4 Li 0.74972 0.25028 0.50000 1.00000
  Li5 Li 0.25028 0.74972 0.50000 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.74687 0.74687 0.50000 1.00000
  Ga3 Ga 0.25313 0.25313 0.50000 1.00000
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