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K17In11Au

Alexandria ALEX

Alex-ID: agm008638951 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
K17In11Au
Alex-ID
agm008638951
Elements
3
Sites
29
Space group
Cm (#8)
Crystal system
monoclinic
Volume
1,136.85
ų
Cell a
11.4103
Å
Cell b
11.4103
Å
Cell c
11.2943
Å
α angle
70.83
°
β angle
70.83
°
γ angle
109.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K17In11Au
K
17.00 · 58.6%
In
11.00 · 37.9%
Au
1.00 · 3.4%

Energy & Stability

Energy above hull
0.0771
eV/atom
Formation energy
-0.0399
eV/atom
Corrected total energy
-53.6364
eV
Raw total energy
-53.6364
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.5233
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB11C17_2_spg8

Decomposition

K2InAu K8In11 K

Computed at

2024-07-10 05:40:40.062425

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: agm008638951).

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 agm008638951
data_agm008638951
_cell_length_a     11.41033
_cell_length_b     11.41033
_cell_length_c     11.29427
_cell_angle_alpha  70.83365
_cell_angle_beta   70.83365
_cell_angle_gamma  109.72746
_cell_volume       1136.84777
_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 0.99802 0.99802 0.33151 1.00000
  K2 K 0.29920 0.29920 0.27307 1.00000
  K3 K 0.32697 0.32697 0.67647 1.00000
  K4 K 0.57334 0.57334 0.72973 1.00000
  K5 K 0.00698 0.00698 0.99880 1.00000
  K6 K 0.69514 0.42522 0.00431 1.00000
  K7 K 0.57090 0.27132 0.42696 1.00000
  K8 K 0.99758 0.69468 0.57863 1.00000
  K9 K 0.00201 0.66865 0.99875 1.00000
  K10 K 0.72552 0.30336 0.69746 1.00000
  K11 K 0.41923 0.99557 0.30604 1.00000
  K12 K 0.99557 0.41923 0.30604 1.00000
  K13 K 0.30336 0.72552 0.69746 1.00000
  K14 K 0.66865 0.00201 0.99875 1.00000
  K15 K 0.69468 0.99758 0.57863 1.00000
  K16 K 0.27132 0.57090 0.42696 1.00000
  K17 K 0.42522 0.69514 0.00431 1.00000
  In1 In 0.82711 0.82711 0.82293 1.00000
  In2 In 0.36117 0.16959 0.00241 1.00000
  In3 In 0.79824 0.63704 0.35236 1.00000
  In4 In 0.16698 0.99678 0.64393 1.00000
  In5 In 0.35972 0.99641 0.83713 1.00000
  In6 In 0.18627 0.82291 0.17021 1.00000
  In7 In 0.82291 0.18627 0.17021 1.00000
  In8 In 0.99641 0.35972 0.83713 1.00000
  In9 In 0.99678 0.16698 0.64393 1.00000
  In10 In 0.63704 0.79824 0.35236 1.00000
  In11 In 0.16959 0.36117 0.00241 1.00000
  Au1 Au 0.70405 0.70405 0.13109 1.00000
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