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K12Zn2Au5

Alexandria ALEX

Alex-ID: agm005653090 · Space group: C2/m (#12)

Basic Information

Formula
K12Zn2Au5
Alex-ID
agm005653090
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
833.49
ų
Cell a
9.0965
Å
Cell b
8.9614
Å
Cell c
11.8951
Å
α angle
86.59
°
β angle
90.00
°
γ angle
120.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K12Zn2Au5
K
12.00 · 63.2%
Zn
2.00 · 10.5%
Au
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0645
eV/atom
Formation energy
-0.1307
eV/atom
Corrected total energy
-34.6522
eV
Raw total energy
-34.6522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7821
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_403_spg12

Decomposition

KZn2Au K5Au3 K

Computed at

2023-06-25 21:38:05.450921

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: agm005653090).

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 agm005653090
data_agm005653090
_cell_length_a     9.09649
_cell_length_b     8.96141
_cell_length_c     11.89515
_cell_angle_alpha  86.58689
_cell_angle_beta   90.00000
_cell_angle_gamma  120.49991
_cell_volume       833.49297
_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 0.05111 0.10221 0.19520 1.00000
  K2 K 0.99181 0.43847 0.85279 1.00000
  K3 K 0.44666 0.43847 0.85279 1.00000
  K4 K 0.86943 0.26992 0.47950 1.00000
  K5 K 0.40049 0.26992 0.47950 1.00000
  K6 K 0.52346 0.04692 0.76152 1.00000
  K7 K 0.47654 0.95308 0.23848 1.00000
  K8 K 0.13057 0.73008 0.52050 1.00000
  K9 K 0.59951 0.73008 0.52050 1.00000
  K10 K 0.00819 0.56153 0.14721 1.00000
  K11 K 0.55334 0.56153 0.14721 1.00000
  K12 K 0.94889 0.89779 0.80480 1.00000
  Zn1 Zn 0.29645 0.00000 0.00000 1.00000
  Zn2 Zn 0.70355 0.00000 0.00000 1.00000
  Au1 Au 0.74261 0.48522 0.65306 1.00000
  Au2 Au 0.62539 0.25079 0.02158 1.00000
  Au3 Au 0.00000 0.00000 0.50000 1.00000
  Au4 Au 0.37461 0.74921 0.97842 1.00000
  Au5 Au 0.25739 0.51478 0.34694 1.00000
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