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K2NaAuCl6

Alexandria ALEX

Alex-ID: agm005508064 · Space group: Fm-3m (#225)

Basic Information

Formula
K2NaAuCl6
Alex-ID
agm005508064
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
285.25
ų
Cell a
7.3889
Å
Cell b
7.3889
Å
Cell c
7.3889
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2NaAuCl6
K
2.00 · 20.0%
Na
1.00 · 10.0%
Au
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1455
eV/atom
Formation energy
-1.5089
eV/atom
Corrected total energy
-29.4128
eV
Raw total energy
-29.4128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0366
eV
DOS at Fermi level
5.5800
Total magnetisation
1.3977
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

KAuCl4 NaCl KCl

Computed at

2023-03-20 11:19:25.052080

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: agm005508064).

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 agm005508064
data_agm005508064
_cell_length_a     7.38891
_cell_length_b     7.38891
_cell_length_c     7.38891
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       285.25080
_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 0.75000 0.75000 0.75000 1.00000
  K2 K 0.25000 0.25000 0.25000 1.00000
  Na1 Na 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.24022 0.75978 0.24022 1.00000
  Cl2 Cl 0.75978 0.24022 0.24022 1.00000
  Cl3 Cl 0.75978 0.24022 0.75978 1.00000
  Cl4 Cl 0.24022 0.24022 0.75978 1.00000
  Cl5 Cl 0.75978 0.75978 0.24022 1.00000
  Cl6 Cl 0.24022 0.75978 0.75978 1.00000
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