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Li2In5Au12

Alexandria ALEX

Alex-ID: agm005643699 · Space group: C2/m (#12)

Basic Information

Formula
Li2In5Au12
Alex-ID
agm005643699
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
375.37
ų
Cell a
7.4992
Å
Cell b
7.4305
Å
Cell c
7.4305
Å
α angle
71.56
°
β angle
76.18
°
γ angle
76.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2In5Au12
Li
2.00 · 10.5%
In
5.00 · 26.3%
Au
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0632
eV/atom
Formation energy
-0.1960
eV/atom
Corrected total energy
-60.7291
eV
Raw total energy
-60.7291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6642
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_44_spg12

Decomposition

LiInAu6 InAu LiAu3

Computed at

2023-06-25 22:37:19.837002

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: agm005643699).

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 agm005643699
data_agm005643699
_cell_length_a     7.49916
_cell_length_b     7.43047
_cell_length_c     7.43048
_cell_angle_alpha  71.56102
_cell_angle_beta   76.17757
_cell_angle_gamma  76.17756
_cell_volume       375.36764
_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 0.00000 0.73977 0.26023 1.00000
  Li2 Li 1.00000 0.26023 0.73977 1.00000
  In1 In 0.09917 0.30740 0.30740 1.00000
  In2 In 0.58687 0.31861 0.31861 1.00000
  In3 In 0.50000 0.00000 0.00000 1.00000
  In4 In 0.41313 0.68139 0.68139 1.00000
  In5 In 0.90083 0.69260 0.69260 1.00000
  Au1 Au 0.93691 0.12465 0.12465 1.00000
  Au2 Au 0.35276 0.08657 0.63830 1.00000
  Au3 Au 0.35276 0.63830 0.08657 1.00000
  Au4 Au 0.76903 0.08980 0.64652 1.00000
  Au5 Au 0.76903 0.64652 0.08980 1.00000
  Au6 Au 0.76444 0.49844 0.49844 1.00000
  Au7 Au 0.23556 0.50156 0.50156 1.00000
  Au8 Au 0.23097 0.91020 0.35348 1.00000
  Au9 Au 0.23097 0.35348 0.91020 1.00000
  Au10 Au 0.64724 0.91343 0.36170 1.00000
  Au11 Au 0.64724 0.36170 0.91343 1.00000
  Au12 Au 0.06309 0.87535 0.87535 1.00000
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