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K2AuCl

Alexandria ALEX

Alex-ID: agm005674729 · Space group: Cmcm (#63)

Basic Information

Formula
K2AuCl
Alex-ID
agm005674729
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
268.95
ų
Cell a
4.6723
Å
Cell b
4.5582
Å
Cell c
12.8324
Å
α angle
100.23
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2AuCl
K
4.00 · 50.0%
Au
2.00 · 25.0%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0244
eV/atom
Formation energy
-1.2693
eV/atom
Corrected total energy
-23.6257
eV
Raw total energy
-23.6257
eV

Electronic Structure

Indirect band gap
0.7038
eV
Direct band gap
0.7038
eV
DOS at Fermi level
-0.0608
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_434_spg63

Decomposition

KAu KCl

Computed at

2023-07-11 21:54:33.228711

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: agm005674729).

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 agm005674729
data_agm005674729
_cell_length_a     4.67231
_cell_length_b     4.55817
_cell_length_c     12.83243
_cell_angle_alpha  100.23020
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       268.94994
_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 0.68536 0.37072 1.00000
  K2 K 0.25000 0.31464 0.62928 1.00000
  K3 K 0.75000 0.93240 0.86480 1.00000
  K4 K 0.25000 0.06760 0.13520 1.00000
  Au1 Au 0.25000 0.46324 0.92649 1.00000
  Au2 Au 0.75000 0.53676 0.07351 1.00000
  Cl1 Cl 0.25000 0.18987 0.37974 1.00000
  Cl2 Cl 0.75000 0.81013 0.62026 1.00000
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