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Li8(InGa)3

Alexandria ALEX

Alex-ID: agm005695809 · Space group: Immm (#71)

Basic Information

Formula
Li8(InGa)3
Alex-ID
agm005695809
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
259.99
ų
Cell a
4.5554
Å
Cell b
10.1011
Å
Cell c
7.9133
Å
α angle
129.66
°
β angle
106.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li8(InGa)3
Li
8.00 · 57.1%
In
3.00 · 21.4%
Ga
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1165
eV/atom
Formation energy
-0.1888
eV/atom
Corrected total energy
-35.3505
eV
Raw total energy
-35.3505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
5.0705
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_24_spg71

Decomposition

Li5Ga4 LiIn Li3In2

Computed at

2023-06-29 10:18:44.286019

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: agm005695809).

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 agm005695809
data_agm005695809
_cell_length_a     4.55536
_cell_length_b     10.10109
_cell_length_c     7.91335
_cell_angle_alpha  129.66004
_cell_angle_beta   106.72797
_cell_angle_gamma  90.00000
_cell_volume       259.99089
_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 0.36524 0.08499 0.73047 1.00000
  Li2 Li 0.63476 0.91501 0.26953 1.00000
  Li3 Li 0.36524 0.64549 0.73047 1.00000
  Li4 Li 0.63476 0.35451 0.26953 1.00000
  Li5 Li 0.12225 0.74946 0.24450 1.00000
  Li6 Li 0.87775 0.25054 0.75550 1.00000
  Li7 Li 0.12225 0.49504 0.24450 1.00000
  Li8 Li 0.87775 0.50496 0.75550 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  In2 In 0.22903 0.22903 0.45807 1.00000
  In3 In 0.77097 0.77097 0.54193 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.85357 0.00000 1.00000
  Ga3 Ga 1.00000 0.14643 1.00000 1.00000
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