Navigation

HEAS Data Platform · Materials Science Database

KIn3Au

Alexandria ALEX

Alex-ID: agm005777250 · Space group: I4mm (#107)

Basic Information

Formula
KIn3Au
Alex-ID
agm005777250
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
142.78
ų
Cell a
4.7863
Å
Cell b
4.7855
Å
Cell c
7.0997
Å
α angle
70.13
°
β angle
70.13
°
γ angle
89.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KIn3Au
K
1.00 · 20.0%
In
3.00 · 60.0%
Au
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-0.1993
eV/atom
Corrected total energy
-13.6850
eV
Raw total energy
-13.6850
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1430
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

KIn2Au KIn4 In2Au

Computed at

2023-07-07 18:30:15.486796

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: agm005777250).

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 agm005777250
data_agm005777250
_cell_length_a     4.78625
_cell_length_b     4.78549
_cell_length_c     7.09965
_cell_angle_alpha  70.13340
_cell_angle_beta   70.13325
_cell_angle_gamma  89.52320
_cell_volume       142.77518
_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 0.40537 0.20871 0.89487 1.00000
  In1 In 0.64298 0.94677 0.41905 1.00000
  In2 In 0.14315 0.44653 0.41903 1.00000
  In3 In 0.79784 0.60138 0.11020 1.00000
  Au1 Au 0.01842 0.82180 0.66798 1.00000
Get direct link