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K3In3Au8

Alexandria ALEX

Alex-ID: agm003376702 · Space group: Immm (#71)

Basic Information

Formula
K3In3Au8
Alex-ID
agm003376702
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
346.66
ų
Cell a
4.8656
Å
Cell b
9.0100
Å
Cell c
9.0100
Å
α angle
68.18
°
β angle
74.33
°
γ angle
74.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3In3Au8
K
3.00 · 21.4%
In
3.00 · 21.4%
Au
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0865
eV/atom
Formation energy
-0.2029
eV/atom
Corrected total energy
-40.6743
eV
Raw total energy
-40.6743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0327
eV
DOS at Fermi level
4.2932
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

K2InAu3 KAu2 K(InAu2)2

Computed at

2022-02-08 23:58:26.830412

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: agm003376702).

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 agm003376702
data_agm003376702
_cell_length_a     4.86562
_cell_length_b     9.00999
_cell_length_c     9.00999
_cell_angle_alpha  68.18167
_cell_angle_beta   74.33499
_cell_angle_gamma  74.33499
_cell_volume       346.65780
_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 0.50000 0.50000 0.50000 1.00000
  K2 K 0.79262 0.20738 0.20738 1.00000
  K3 K 0.20738 0.79262 0.79262 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.77971 0.22029 1.00000
  In3 In 0.00000 0.22029 0.77971 1.00000
  Au1 Au 0.63215 0.08083 0.65488 1.00000
  Au2 Au 0.36785 0.91917 0.34512 1.00000
  Au3 Au 0.63215 0.65488 0.08083 1.00000
  Au4 Au 0.36785 0.34512 0.91917 1.00000
  Au5 Au 0.83041 0.80947 0.52971 1.00000
  Au6 Au 0.16959 0.19053 0.47029 1.00000
  Au7 Au 0.83041 0.52971 0.80947 1.00000
  Au8 Au 0.16959 0.47029 0.19053 1.00000
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