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LiIn2

Alexandria ALEX

Alex-ID: agm010200440 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
LiIn2
Alex-ID
agm010200440
Elements
2
Sites
24
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
543.98
ų
Cell a
9.1629
Å
Cell b
9.1629
Å
Cell c
9.1629
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiIn2
Li
8.00 · 33.3%
In
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0737
eV/atom
Formation energy
-0.1100
eV/atom
Corrected total energy
-62.2658
eV
Raw total energy
-62.2658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3834
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_58_spg227

Decomposition

LiIn In

Computed at

2024-07-10 08:40:41.540787

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: agm010200440).

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 agm010200440
data_agm010200440
_cell_length_a     9.16288
_cell_length_b     9.16288
_cell_length_c     9.16288
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       543.97715
_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 0.75959 0.41347 0.41347 1.00000
  Li2 Li 0.41347 0.41347 0.75959 1.00000
  Li3 Li 0.41347 0.41347 0.41347 1.00000
  Li4 Li 0.41347 0.75959 0.41347 1.00000
  Li5 Li 0.49041 0.83653 0.83653 1.00000
  Li6 Li 0.83653 0.83653 0.49041 1.00000
  Li7 Li 0.83653 0.83653 0.83653 1.00000
  Li8 Li 0.83653 0.49041 0.83653 1.00000
  In1 In 0.62500 0.12500 0.62500 1.00000
  In2 In 0.62500 0.62500 0.62500 1.00000
  In3 In 0.62500 0.62500 0.12500 1.00000
  In4 In 0.12500 0.62500 0.62500 1.00000
  In5 In 0.81427 0.18573 0.81427 1.00000
  In6 In 0.81427 0.18573 0.18573 1.00000
  In7 In 0.81427 0.81427 0.18573 1.00000
  In8 In 0.18573 0.18573 0.81427 1.00000
  In9 In 0.18573 0.81427 0.81427 1.00000
  In10 In 0.18573 0.81427 0.18573 1.00000
  In11 In 0.43573 0.06427 0.43573 1.00000
  In12 In 0.43573 0.06427 0.06427 1.00000
  In13 In 0.43573 0.43573 0.06427 1.00000
  In14 In 0.06427 0.06427 0.43573 1.00000
  In15 In 0.06427 0.43573 0.43573 1.00000
  In16 In 0.06427 0.43573 0.06427 1.00000
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