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Cs3KAu3

Alexandria ALEX

Alex-ID: agm005882913 · Space group: R-3m (#166)

Basic Information

Formula
Cs3KAu3
Alex-ID
agm005882913
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
313.14
ų
Cell a
7.3649
Å
Cell b
7.5466
Å
Cell c
7.3649
Å
α angle
109.97
°
β angle
108.97
°
γ angle
109.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3KAu3
Cs
3.00 · 42.9%
K
1.00 · 14.3%
Au
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0418
eV/atom
Formation energy
-0.2591
eV/atom
Corrected total energy
-15.3174
eV
Raw total energy
-15.3174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0500
eV
DOS at Fermi level
4.1581
Total magnetisation
0.5842
μB

Additional Information

Prototype ID

AB3C3_286_spg166

Decomposition

Cs2K3Au4 Cs5Au4 Cs2Au

Computed at

2023-08-06 02:04:23.622911

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: agm005882913).

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 agm005882913
data_agm005882913
_cell_length_a     7.36489
_cell_length_b     7.54659
_cell_length_c     7.36489
_cell_angle_alpha  109.97176
_cell_angle_beta   108.96608
_cell_angle_gamma  109.97175
_cell_volume       313.14167
_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
  Cs1 Cs 0.49976 0.00350 0.00000 1.00000
  Cs2 Cs 0.50024 0.50374 0.50024 1.00000
  Cs3 Cs 0.00000 0.00350 0.49976 1.00000
  K1 K 1.00000 0.50304 1.00000 1.00000
  Au1 Au 0.50006 0.50376 0.00000 1.00000
  Au2 Au 0.49994 0.00370 0.49994 1.00000
  Au3 Au 0.00000 0.50376 0.50006 1.00000
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