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K2AuCl6

Alexandria ALEX

Alex-ID: agm097908415 · Space group: P4/mmm (#123)

Basic Information

Formula
K2AuCl6
Alex-ID
agm097908415
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
262.26
ų
Cell a
5.0281
Å
Cell b
5.0281
Å
Cell c
10.3738
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2AuCl6
K
2.00 · 22.2%
Au
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1611
eV/atom
Formation energy
-1.2816
eV/atom
Corrected total energy
-24.5393
eV
Raw total energy
-24.5393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7032
Total magnetisation
0.9299
μB

Additional Information

Prototype ID

AB2C6_587_spg99

Decomposition

KCl3 KAuCl4 KCl

Computed at

2025-04-06 19:33:16

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: agm097908415).

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 agm097908415
data_agm097908415
_cell_length_a     5.02806
_cell_length_b     5.02806
_cell_length_c     10.37379
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       262.26393
_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 0.50000 0.50000 0.70461 1.00000
  K2 K 0.50000 0.50000 0.29539 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.00000 0.00000 0.77282 1.00000
  Cl2 Cl 0.00000 0.00000 0.22718 1.00000
  Cl3 Cl 0.50000 0.00000 0.00000 1.00000
  Cl4 Cl 0.50000 0.00000 0.50000 1.00000
  Cl5 Cl 0.00000 0.50000 0.00000 1.00000
  Cl6 Cl 0.00000 0.50000 0.50000 1.00000
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