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K2In3Au

Alexandria ALEX

Alex-ID: agm017447380 · Space group: Cm (#8)

Basic Information

Formula
K2In3Au
Alex-ID
agm017447380
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
185.34
ų
Cell a
6.4689
Å
Cell b
6.4689
Å
Cell c
8.5924
Å
α angle
49.44
°
β angle
130.56
°
γ angle
133.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2In3Au
K
2.00 · 33.3%
In
3.00 · 50.0%
Au
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-0.2022
eV/atom
Corrected total energy
-15.0037
eV
Raw total energy
-15.0037
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1117
eV
DOS at Fermi level
2.6104
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_207_spg8

Decomposition

KIn2Au K3(InAu)4 K8In11

Computed at

2025-04-13 16:20:51

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: agm017447380).

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 agm017447380
data_agm017447380
_cell_length_a     6.46891
_cell_length_b     6.46891
_cell_length_c     8.59243
_cell_angle_alpha  49.44361
_cell_angle_beta   130.55639
_cell_angle_gamma  133.04864
_cell_volume       185.33624
_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 0.42538 0.57462 0.68236 1.00000
  K2 K 0.57987 0.42013 0.32712 1.00000
  In1 In 0.14081 0.85919 0.71052 1.00000
  In2 In 0.17654 0.82346 0.09714 1.00000
  In3 In 0.83315 0.16685 0.92175 1.00000
  Au1 Au 0.83905 0.16095 0.26111 1.00000
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