Navigation

HEAS Data Platform · Materials Science Database

Li6InCu2

Alexandria ALEX

Alex-ID: agm005773383 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li6InCu2
Alex-ID
agm005773383
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
139.54
ų
Cell a
5.2257
Å
Cell b
5.2246
Å
Cell c
5.2246
Å
α angle
96.67
°
β angle
96.60
°
γ angle
96.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6InCu2
Li
6.00 · 66.7%
In
1.00 · 11.1%
Cu
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0489
eV/atom
Formation energy
-0.0828
eV/atom
Corrected total energy
-23.3173
eV
Raw total energy
-23.3173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8077
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_648_spg12

Decomposition

Li6Cu7 Li13In3 LiCu2

Computed at

2023-07-08 12:50:16.213063

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: agm005773383).

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 agm005773383
data_agm005773383
_cell_length_a     5.22566
_cell_length_b     5.22461
_cell_length_c     5.22461
_cell_angle_alpha  96.67385
_cell_angle_beta   96.60243
_cell_angle_gamma  96.60244
_cell_volume       139.54045
_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 0.16908 0.49992 0.83084 1.00000
  Li2 Li 0.83092 0.16916 0.50008 1.00000
  Li3 Li 0.83092 0.50008 0.16916 1.00000
  Li4 Li 0.50000 0.16897 0.83103 1.00000
  Li5 Li 0.16908 0.83084 0.49992 1.00000
  Li6 Li 0.50000 0.83103 0.16897 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.65516 0.65521 0.65520 1.00000
  Cu2 Cu 0.34484 0.34479 0.34480 1.00000
Get direct link