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K2AuCl4

Alexandria ALEX

Alex-ID: agm017379214 · Space group: I4/mmm (#139)

Basic Information

Formula
K2AuCl4
Alex-ID
agm017379214
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
221.07
ų
Cell a
6.6264
Å
Cell b
6.6264
Å
Cell c
6.6264
Å
α angle
113.41
°
β angle
113.41
°
γ angle
101.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2AuCl4
K
2.00 · 28.6%
Au
1.00 · 14.3%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0297
eV/atom
Formation energy
-1.5821
eV/atom
Corrected total energy
-21.5718
eV
Raw total energy
-21.5718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3781
eV
DOS at Fermi level
2.7422
Total magnetisation
0.7084
μB

Additional Information

Prototype ID

AB2C4_416_spg139

Decomposition

KAuCl3 KCl

Computed at

2025-05-01 17:03:27

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: agm017379214).

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 agm017379214
data_agm017379214
_cell_length_a     6.62643
_cell_length_b     6.62643
_cell_length_c     6.62643
_cell_angle_alpha  113.40669
_cell_angle_beta   113.40669
_cell_angle_gamma  101.85818
_cell_volume       221.07422
_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 0.25000 0.50000 1.00000
  K2 K 0.25000 0.75000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.23891 0.76109 0.00000 1.00000
  Cl2 Cl 0.76109 0.23891 0.00000 1.00000
  Cl3 Cl 0.23891 0.23891 0.47782 1.00000
  Cl4 Cl 0.76109 0.76109 0.52218 1.00000
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