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Li5(In6Ga)2

Alexandria ALEX

Alex-ID: agm003370563 · Space group: C2/m (#12)

Basic Information

Formula
Li5(In6Ga)2
Alex-ID
agm003370563
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
466.29
ų
Cell a
7.2029
Å
Cell b
8.0059
Å
Cell c
9.3284
Å
α angle
102.42
°
β angle
90.00
°
γ angle
116.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5(In6Ga)2
Li
5.00 · 26.3%
In
12.00 · 63.2%
Ga
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1225
eV/atom
Formation energy
-0.0331
eV/atom
Corrected total energy
-49.4930
eV
Raw total energy
-49.4930
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1751
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_199_spg12

Decomposition

LiIn Li2Ga3 In

Computed at

2022-02-07 02:54:07.591529

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: agm003370563).

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 agm003370563
data_agm003370563
_cell_length_a     7.20292
_cell_length_b     8.00592
_cell_length_c     9.32836
_cell_angle_alpha  102.41975
_cell_angle_beta   90.00000
_cell_angle_gamma  116.73402
_cell_volume       466.28841
_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 0.23315 0.46630 0.51049 1.00000
  Li2 Li 0.35778 0.71556 0.11448 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  Li4 Li 0.64222 0.28444 0.88552 1.00000
  Li5 Li 0.76685 0.53370 0.48951 1.00000
  In1 In 0.90745 0.81490 0.13826 1.00000
  In2 In 0.05743 0.59407 0.84712 1.00000
  In3 In 0.53664 0.59407 0.84712 1.00000
  In4 In 0.17712 0.77077 0.39831 1.00000
  In5 In 0.59364 0.77077 0.39831 1.00000
  In6 In 0.44243 0.88487 0.70456 1.00000
  In7 In 0.55757 0.11513 0.29544 1.00000
  In8 In 0.82288 0.22923 0.60169 1.00000
  In9 In 0.40636 0.22923 0.60169 1.00000
  In10 In 0.94257 0.40593 0.15288 1.00000
  In11 In 0.46336 0.40593 0.15288 1.00000
  In12 In 0.09255 0.18510 0.86174 1.00000
  Ga1 Ga 0.69477 0.00000 1.00000 1.00000
  Ga2 Ga 0.30523 1.00000 0.00000 1.00000
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