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KIn12Au7

Alexandria ALEX

Alex-ID: agm005802167 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
KIn12Au7
Alex-ID
agm005802167
Elements
3
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
485.87
ų
Cell a
8.2433
Å
Cell b
8.6954
Å
Cell c
8.6954
Å
α angle
69.50
°
β angle
71.58
°
γ angle
108.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KIn12Au7
K
1.00 · 5.0%
In
12.00 · 60.0%
Au
7.00 · 35.0%

Energy & Stability

Energy above hull
0.0929
eV/atom
Formation energy
-0.1423
eV/atom
Corrected total energy
-60.1252
eV
Raw total energy
-60.1252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
9.5189
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_22_spg148

Decomposition

K(InAu)2 In2Au

Computed at

2023-07-15 22:33:38.830631

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: agm005802167).

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 agm005802167
data_agm005802167
_cell_length_a     8.24334
_cell_length_b     8.69537
_cell_length_c     8.69539
_cell_angle_alpha  69.49951
_cell_angle_beta   71.57879
_cell_angle_gamma  108.42147
_cell_volume       485.87196
_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
  In1 In 0.74555 0.49065 0.25495 1.00000
  In2 In 0.99950 0.74505 0.74560 1.00000
  In3 In 0.47049 0.32474 0.00048 1.00000
  In4 In 0.52904 0.99952 0.32522 1.00000
  In5 In 0.74510 0.74560 0.50935 1.00000
  In6 In 0.85426 0.32522 0.67526 1.00000
  In7 In 0.14574 0.67478 0.32474 1.00000
  In8 In 0.25490 0.25440 0.49065 1.00000
  In9 In 0.47096 0.00048 0.67478 1.00000
  In10 In 0.52951 0.67526 0.99952 1.00000
  In11 In 0.00050 0.25495 0.25440 1.00000
  In12 In 0.25445 0.50935 0.74505 1.00000
  Au1 Au 0.83369 0.34295 0.00058 1.00000
  Au2 Au 0.16574 0.99942 0.34353 1.00000
  Au3 Au 0.50927 0.34353 0.65705 1.00000
  Au4 Au 0.50000 0.00000 0.00000 1.00000
  Au5 Au 0.49073 0.65647 0.34295 1.00000
  Au6 Au 0.83426 0.00058 0.65647 1.00000
  Au7 Au 0.16631 0.65705 0.99942 1.00000
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