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Li3In3Ga2

Alexandria ALEX

Alex-ID: agm009732828 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Li3In3Ga2
Alex-ID
agm009732828
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
159.27
ų
Cell a
9.0811
Å
Cell b
9.0811
Å
Cell c
9.0811
Å
α angle
153.18
°
β angle
151.82
°
γ angle
39.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3In3Ga2
Li
3.00 · 37.5%
In
3.00 · 37.5%
Ga
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0382
eV/atom
Formation energy
-0.1935
eV/atom
Corrected total energy
-21.6570
eV
Raw total energy
-21.6570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0498
eV
DOS at Fermi level
2.5053
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_60_spg42

Decomposition

LiIn Li2Ga3 In

Computed at

2024-05-14 13:05:02.398615

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: agm009732828).

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 agm009732828
data_agm009732828
_cell_length_a     9.08108
_cell_length_b     9.08108
_cell_length_c     9.08108
_cell_angle_alpha  153.17911
_cell_angle_beta   151.82213
_cell_angle_gamma  39.29393
_cell_volume       159.27277
_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 0.86760 0.86760 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Li3 Li 0.13240 0.13240 0.00000 1.00000
  In1 In 0.36965 0.36965 0.00000 1.00000
  In2 In 0.63035 0.63035 0.00000 1.00000
  In3 In 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.74849 0.24849 0.50000 1.00000
  Ga2 Ga 0.25151 0.75151 0.50000 1.00000
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