Navigation

HEAS Data Platform · Materials Science Database

K6AgAu2

Alexandria ALEX

Alex-ID: agm005644351 · Space group: Immm (#71)

Basic Information

Formula
K6AgAu2
Alex-ID
agm005644351
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
748.73
ų
Cell a
9.9376
Å
Cell b
9.9376
Å
Cell c
9.9376
Å
α angle
103.19
°
β angle
113.10
°
γ angle
112.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6AgAu2
K
12.00 · 66.7%
Ag
2.00 · 11.1%
Au
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
-0.1386
eV/atom
Corrected total energy
-34.5323
eV
Raw total energy
-34.5323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0800
eV
DOS at Fermi level
5.2431
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

K2Ag3 K5Au3 K

Computed at

2023-07-08 07:15:41.143720

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: agm005644351).

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 agm005644351
data_agm005644351
_cell_length_a     9.93757
_cell_length_b     9.93757
_cell_length_c     9.93757
_cell_angle_alpha  103.18971
_cell_angle_beta   113.09578
_cell_angle_gamma  112.30609
_cell_volume       748.72517
_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 0.45945 0.28505 0.17440 1.00000
  K2 K 0.54055 0.71495 0.82560 1.00000
  K3 K 0.88935 0.71495 0.17440 1.00000
  K4 K 0.11065 0.28505 0.82560 1.00000
  K5 K 0.18598 0.74574 0.93172 1.00000
  K6 K 0.81402 0.25426 0.06828 1.00000
  K7 K 0.81402 0.74574 0.55975 1.00000
  K8 K 0.18598 0.25426 0.44025 1.00000
  K9 K 0.32864 0.98197 0.65333 1.00000
  K10 K 0.67136 0.01803 0.34667 1.00000
  K11 K 0.67136 0.32469 0.65333 1.00000
  K12 K 0.32864 0.67531 0.34667 1.00000
  Ag1 Ag 0.00000 0.50000 0.50000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.50000 0.38129 0.88129 1.00000
  Au2 Au 0.50000 0.61871 0.11871 1.00000
  Au3 Au 0.28109 1.00000 0.28109 1.00000
  Au4 Au 0.71891 0.00000 0.71891 1.00000
Get direct link