Navigation

HEAS Data Platform · Materials Science Database

KLi2(InAu)2

Alexandria ALEX

Alex-ID: agm024642300 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
KLi2(InAu)2
Alex-ID
agm024642300
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
173.04
ų
Cell a
9.0555
Å
Cell b
9.0555
Å
Cell c
9.0555
Å
α angle
30.84
°
β angle
30.84
°
γ angle
30.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLi2(InAu)2
K
1.00 · 14.3%
Li
2.00 · 28.6%
In
2.00 · 28.6%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0260
eV/atom
Formation energy
-0.3640
eV/atom
Corrected total energy
-19.5720
eV
Raw total energy
-19.5720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8923
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_67_spg12

Decomposition

KInAu Li2InAu

Computed at

2025-05-05 05:22:08

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: agm024642300).

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 agm024642300
data_agm024642300
_cell_length_a     9.05545
_cell_length_b     9.05545
_cell_length_c     9.05545
_cell_angle_alpha  30.83710
_cell_angle_beta   30.83710
_cell_angle_gamma  30.83710
_cell_volume       173.04487
_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
  K1 K 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.13493 0.13493 0.13493 1.00000
  Li2 Li 0.86507 0.86507 0.86507 1.00000
  In1 In 0.56234 0.56234 0.56234 1.00000
  In2 In 0.43766 0.43766 0.43766 1.00000
  Au1 Au 0.76425 0.76425 0.76425 1.00000
  Au2 Au 0.23575 0.23575 0.23575 1.00000
Get direct link