Navigation

HEAS Data Platform · Materials Science Database

KAuCl4

Alexandria ALEX

Alex-ID: agm078190064 · Space group: C2/c (#15)

Basic Information

Formula
KAuCl4
Alex-ID
agm078190064
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
401.42
ų
Cell a
7.2172
Å
Cell b
7.5665
Å
Cell c
8.6249
Å
α angle
76.57
°
β angle
89.04
°
γ angle
61.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAuCl4
K
2.00 · 16.7%
Au
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
-1.2997
eV/atom
Corrected total energy
-34.3861
eV
Raw total energy
-34.3861
eV

Electronic Structure

Indirect band gap
1.6299
eV
Direct band gap
1.7904
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_654_spg121

Decomposition

KAuCl4

Computed at

2025-01-09 03:12:09

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: agm078190064).

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 agm078190064
data_agm078190064
_cell_length_a     7.21718
_cell_length_b     7.56646
_cell_length_c     8.62488
_cell_angle_alpha  76.56618
_cell_angle_beta   89.03997
_cell_angle_gamma  61.81937
_cell_volume       401.42211
_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 0.74651 0.99957 0.25055 1.00000
  K2 K 0.25349 0.00043 0.74945 1.00000
  Au1 Au 0.00000 0.50000 0.00000 1.00000
  Au2 Au 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.11175 0.72904 0.04082 1.00000
  Cl2 Cl 0.88825 0.27096 0.95918 1.00000
  Cl3 Cl 0.83910 0.26262 0.46386 1.00000
  Cl4 Cl 0.16090 0.73738 0.53614 1.00000
  Cl5 Cl 0.65930 0.72727 0.04170 1.00000
  Cl6 Cl 0.34070 0.27273 0.95830 1.00000
  Cl7 Cl 0.62332 0.71820 0.54720 1.00000
  Cl8 Cl 0.37668 0.28180 0.45280 1.00000
Get direct link