Navigation

HEAS Data Platform · Materials Science Database

K8Au4Cl

Alexandria ALEX

Alex-ID: agm097942892 · Space group: C2/m (#12)

Basic Information

Formula
K8Au4Cl
Alex-ID
agm097942892
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
595.85
ų
Cell a
8.0284
Å
Cell b
9.2270
Å
Cell c
9.2313
Å
α angle
119.38
°
β angle
89.46
°
γ angle
90.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8Au4Cl
K
8.00 · 61.5%
Au
4.00 · 30.8%
Cl
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0824
eV/atom
Formation energy
-0.4822
eV/atom
Corrected total energy
-29.4488
eV
Raw total energy
-29.4488
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5248
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_531_spg8

Decomposition

K5Au3 K KCl

Computed at

2025-06-12 22:53:45

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: agm097942892).

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 agm097942892
data_agm097942892
_cell_length_a     8.02839
_cell_length_b     9.22700
_cell_length_c     9.23131
_cell_angle_alpha  119.38080
_cell_angle_beta   89.45859
_cell_angle_gamma  90.52884
_cell_volume       595.84528
_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 0.77610 0.84519 0.67915 1.00000
  K2 K 0.78762 0.83578 0.16424 1.00000
  K3 K 0.81583 0.34475 0.65533 1.00000
  K4 K 0.77634 0.32103 0.15503 1.00000
  K5 K 0.30129 0.67803 0.84445 1.00000
  K6 K 0.26073 0.65603 0.34392 1.00000
  K7 K 0.28916 0.16384 0.83607 1.00000
  K8 K 0.30104 0.15548 0.32187 1.00000
  Au1 Au 0.03877 0.99949 0.00021 1.00000
  Au2 Au 0.03798 0.00028 0.50031 1.00000
  Au3 Au 0.03815 0.49970 0.99962 1.00000
  Au4 Au 0.53845 0.50063 0.49936 1.00000
  Cl1 Cl 0.53855 0.99976 0.00046 1.00000
Get direct link