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K8Ag2Au

Alexandria ALEX

Alex-ID: agm005874435 · Space group: C2/m (#12)

Basic Information

Formula
K8Ag2Au
Alex-ID
agm005874435
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
502.08
ų
Cell a
5.8911
Å
Cell b
8.2180
Å
Cell c
11.1979
Å
α angle
105.68
°
β angle
105.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8Ag2Au
K
8.00 · 72.7%
Ag
2.00 · 18.2%
Au
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0449
eV/atom
Formation energy
-0.0220
eV/atom
Corrected total energy
-18.0388
eV
Raw total energy
-18.0388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1248
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

K2Ag3 K5Au3 K

Computed at

2023-10-20 12:56:14

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: agm005874435).

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 agm005874435
data_agm005874435
_cell_length_a     5.89114
_cell_length_b     8.21797
_cell_length_c     11.19786
_cell_angle_alpha  105.68218
_cell_angle_beta   105.25098
_cell_angle_gamma  90.00000
_cell_volume       502.08466
_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 0.59324 0.43157 0.18648 1.00000
  K2 K 0.34021 0.03762 0.68042 1.00000
  K3 K 0.21206 0.31128 0.42411 1.00000
  K4 K 0.03037 0.79898 0.06074 1.00000
  K5 K 0.78794 0.68872 0.57589 1.00000
  K6 K 0.65979 0.96238 0.31958 1.00000
  K7 K 0.40676 0.56843 0.81352 1.00000
  K8 K 0.96963 0.20102 0.93926 1.00000
  Ag1 Ag 0.18607 0.71912 0.37214 1.00000
  Ag2 Ag 0.81393 0.28088 0.62786 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
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