Navigation

HEAS Data Platform · Materials Science Database

Li3In6Ga

Alexandria ALEX

Alex-ID: agm006011003 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Li3In6Ga
Alex-ID
agm006011003
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
447.85
ų
Cell a
5.1932
Å
Cell b
8.4005
Å
Cell c
11.1266
Å
α angle
112.69
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3In6Ga
Li
6.00 · 30.0%
In
12.00 · 60.0%
Ga
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0485
eV/atom
Formation energy
-0.1269
eV/atom
Corrected total energy
-53.3148
eV
Raw total energy
-53.3148
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0265
eV
DOS at Fermi level
6.5116
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_1100_spg11

Decomposition

LiIn Li2Ga3 In

Computed at

2023-09-17 04:41:02

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: agm006011003).

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 agm006011003
data_agm006011003
_cell_length_a     5.19322
_cell_length_b     8.40050
_cell_length_c     11.12662
_cell_angle_alpha  112.68718
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       447.84731
_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 0.25000 0.55654 0.36910 1.00000
  Li2 Li 0.75000 0.44346 0.63090 1.00000
  Li3 Li 0.25000 0.36306 0.77405 1.00000
  Li4 Li 0.75000 0.63694 0.22595 1.00000
  Li5 Li 0.25000 0.77365 0.97082 1.00000
  Li6 Li 0.75000 0.22635 0.02918 1.00000
  In1 In 0.25000 0.47352 0.07119 1.00000
  In2 In 0.75000 0.52648 0.92881 1.00000
  In3 In 0.25000 0.16676 0.17011 1.00000
  In4 In 0.75000 0.83324 0.82989 1.00000
  In5 In 0.25000 0.65779 0.66874 1.00000
  In6 In 0.75000 0.34221 0.33126 1.00000
  In7 In 0.25000 0.26649 0.48262 1.00000
  In8 In 0.75000 0.73351 0.51738 1.00000
  In9 In 0.25000 0.85254 0.28161 1.00000
  In10 In 0.75000 0.14746 0.71839 1.00000
  In11 In 0.25000 0.06848 0.86415 1.00000
  In12 In 0.75000 0.93152 0.13585 1.00000
  Ga1 Ga 0.25000 0.96755 0.56697 1.00000
  Ga2 Ga 0.75000 0.03245 0.43303 1.00000
Get direct link