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KAuCl4

Alexandria ALEX

Alex-ID: agm075877595 · Space group: C2/m (#12)

Basic Information

Formula
KAuCl4
Alex-ID
agm075877595
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
200.74
ų
Cell a
5.6239
Å
Cell b
5.6239
Å
Cell c
6.9527
Å
α angle
73.33
°
β angle
106.67
°
γ angle
100.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAuCl4
K
1.00 · 16.7%
Au
1.00 · 16.7%
Cl
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
-1.2997
eV/atom
Corrected total energy
-17.1930
eV
Raw total energy
-17.1930
eV

Electronic Structure

Indirect band gap
1.6356
eV
Direct band gap
1.8568
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_281_spg121

Decomposition

KAuCl4

Computed at

2025-01-09 02:01:38

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: agm075877595).

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 agm075877595
data_agm075877595
_cell_length_a     5.62386
_cell_length_b     5.62386
_cell_length_c     6.95269
_cell_angle_alpha  73.33237
_cell_angle_beta   106.66763
_cell_angle_gamma  100.18264
_cell_volume       200.73531
_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 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.38183 0.07159 0.72806 1.00000
  Cl2 Cl 0.61817 0.92841 0.27194 1.00000
  Cl3 Cl 0.07159 0.38183 0.27194 1.00000
  Cl4 Cl 0.92841 0.61817 0.72806 1.00000
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