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Li6In2Au

Alexandria ALEX

Alex-ID: agm017265036 · Space group: C2/m (#12)

Basic Information

Formula
Li6In2Au
Alex-ID
agm017265036
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
157.93
ų
Cell a
5.4388
Å
Cell b
5.4388
Å
Cell c
7.1724
Å
α angle
76.98
°
β angle
103.02
°
γ angle
129.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6In2Au
Li
6.00 · 66.7%
In
2.00 · 22.2%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-0.3447
eV/atom
Corrected total energy
-23.4018
eV
Raw total energy
-23.4018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0310
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_49_spg12

Decomposition

Li2In Li2InAu Li3Au

Computed at

2025-01-04 11:48:06

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: agm017265036).

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 agm017265036
data_agm017265036
_cell_length_a     5.43883
_cell_length_b     5.43883
_cell_length_c     7.17237
_cell_angle_alpha  76.98006
_cell_angle_beta   103.01994
_cell_angle_gamma  129.77478
_cell_volume       157.93492
_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 0.29713 0.70287 0.67659 1.00000
  Li2 Li 0.70287 0.29713 0.32341 1.00000
  Li3 Li 0.92881 0.07119 0.64591 1.00000
  Li4 Li 0.84650 0.15350 0.02087 1.00000
  Li5 Li 0.07119 0.92881 0.35409 1.00000
  Li6 Li 0.15350 0.84650 0.97913 1.00000
  In1 In 0.38200 0.61800 0.31994 1.00000
  In2 In 0.61800 0.38200 0.68006 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
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