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K6Ag2Au

Alexandria ALEX

Alex-ID: agm005644343 · Space group: Immm (#71)

Basic Information

Formula
K6Ag2Au
Alex-ID
agm005644343
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
766.99
ų
Cell a
10.0081
Å
Cell b
10.0081
Å
Cell c
10.0081
Å
α angle
66.04
°
β angle
70.46
°
γ angle
105.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6Ag2Au
K
12.00 · 66.7%
Ag
4.00 · 22.2%
Au
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0537
eV/atom
Formation energy
-0.0281
eV/atom
Corrected total energy
-31.6917
eV
Raw total energy
-31.6917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0176
eV
DOS at Fermi level
7.3494
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

K2Ag3 K5Au3 K

Computed at

2023-07-08 06:52:58.314273

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: agm005644343).

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 agm005644343
data_agm005644343
_cell_length_a     10.00811
_cell_length_b     10.00811
_cell_length_c     10.00810
_cell_angle_alpha  66.03594
_cell_angle_beta   70.45557
_cell_angle_gamma  105.02847
_cell_volume       766.98616
_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 0.17315 0.73269 0.09416 1.00000
  K2 K 0.82685 0.26731 0.90584 1.00000
  K3 K 0.17315 0.26731 0.55954 1.00000
  K4 K 0.82685 0.73269 0.44046 1.00000
  K5 K 0.43819 0.24319 0.80500 1.00000
  K6 K 0.56181 0.75681 0.19500 1.00000
  K7 K 0.04819 0.24319 0.19500 1.00000
  K8 K 0.95181 0.75681 0.80500 1.00000
  K9 K 0.33381 0.04308 0.29073 1.00000
  K10 K 0.66619 0.95692 0.70927 1.00000
  K11 K 0.33381 0.62454 0.70927 1.00000
  K12 K 0.66619 0.37546 0.29073 1.00000
  Ag1 Ag 0.11665 0.61665 0.50000 1.00000
  Ag2 Ag 0.88335 0.38335 0.50000 1.00000
  Ag3 Ag 0.36726 0.00000 0.63274 1.00000
  Ag4 Ag 0.63274 1.00000 0.36726 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
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