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LiInGa2

Alexandria ALEX

Alex-ID: agm005677864 · Space group: Cmcm (#63)

Basic Information

Formula
LiInGa2
Alex-ID
agm005677864
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
167.66
ų
Cell a
4.3231
Å
Cell b
6.2796
Å
Cell c
6.6081
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiInGa2
Li
2.00 · 25.0%
In
2.00 · 25.0%
Ga
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0767
eV/atom
Formation energy
-0.1074
eV/atom
Corrected total energy
-22.3438
eV
Raw total energy
-22.3438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1264
eV
DOS at Fermi level
2.5553
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_30_spg63

Decomposition

Li2Ga3 Li2Ga7 In

Computed at

2023-07-14 16:53:38.165874

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: agm005677864).

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 agm005677864
data_agm005677864
_cell_length_a     4.32314
_cell_length_b     6.27959
_cell_length_c     6.60809
_cell_angle_alpha  89.99968
_cell_angle_beta   89.99916
_cell_angle_gamma  110.83336
_cell_volume       167.66440
_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 0.54563 0.08543 0.25000 1.00000
  Li2 Li 0.45437 0.91457 0.75000 1.00000
  In1 In 0.27020 0.55068 0.25000 1.00000
  In2 In 0.72980 0.44932 0.75000 1.00000
  Ga1 Ga 0.89364 0.78889 0.45206 1.00000
  Ga2 Ga 0.10636 0.21111 0.54794 1.00000
  Ga3 Ga 0.10637 0.21111 0.95206 1.00000
  Ga4 Ga 0.89363 0.78889 0.04794 1.00000
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