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K2(Zn2Au3)3

Alexandria ALEX

Alex-ID: agm005657001 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
K2(Zn2Au3)3
Alex-ID
agm005657001
Elements
3
Sites
17
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
384.26
ų
Cell a
6.1827
Å
Cell b
6.1827
Å
Cell c
11.6078
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2(Zn2Au3)3
K
2.00 · 11.8%
Zn
6.00 · 35.3%
Au
9.00 · 52.9%

Energy & Stability

Energy above hull
0.0893
eV/atom
Formation energy
-0.1878
eV/atom
Corrected total energy
-42.5619
eV
Raw total energy
-42.5619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1035
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B6C9_22_spg191

Decomposition

Zn2Au3 KZn2Au3

Computed at

2023-06-18 19:50:47.982337

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: agm005657001).

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 agm005657001
data_agm005657001
_cell_length_a     6.18266
_cell_length_b     6.18266
_cell_length_c     11.60776
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       384.26439
_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 0.00000 0.00000 0.68572 1.00000
  K2 K 0.00000 0.00000 0.31428 1.00000
  Zn1 Zn 0.33333 0.66667 0.00000 1.00000
  Zn2 Zn 0.66667 0.33333 0.00000 1.00000
  Zn3 Zn 0.33333 0.66667 0.66721 1.00000
  Zn4 Zn 0.66667 0.33333 0.66721 1.00000
  Zn5 Zn 0.66667 0.33333 0.33279 1.00000
  Zn6 Zn 0.33333 0.66667 0.33279 1.00000
  Au1 Au 0.50000 0.00000 0.83423 1.00000
  Au2 Au 0.00000 0.50000 0.83423 1.00000
  Au3 Au 0.50000 0.50000 0.83423 1.00000
  Au4 Au 0.50000 0.00000 0.16577 1.00000
  Au5 Au 0.00000 0.50000 0.16577 1.00000
  Au6 Au 0.50000 0.50000 0.16577 1.00000
  Au7 Au 0.50000 0.00000 0.50000 1.00000
  Au8 Au 0.00000 0.50000 0.50000 1.00000
  Au9 Au 0.50000 0.50000 0.50000 1.00000
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