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Cs3K4Au3

Alexandria ALEX

Alex-ID: agm005681844 · Space group: I-43d (#220)

Basic Information

Formula
Cs3K4Au3
Alex-ID
agm005681844
Elements
3
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
996.57
ų
Cell a
10.8987
Å
Cell b
10.8987
Å
Cell c
10.8987
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3K4Au3
Cs
6.00 · 30.0%
K
8.00 · 40.0%
Au
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0253
eV/atom
Formation energy
-0.1891
eV/atom
Corrected total energy
-37.4032
eV
Raw total energy
-37.4032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.9525
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_1_spg220

Decomposition

Cs6Au K5Au3 Cs2Au

Computed at

2023-06-29 08:33:53.167369

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: agm005681844).

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 agm005681844
data_agm005681844
_cell_length_a     10.89873
_cell_length_b     10.89873
_cell_length_c     10.89873
_cell_angle_alpha  109.47123
_cell_angle_beta   109.47123
_cell_angle_gamma  109.47122
_cell_volume       996.56595
_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 0.62500 0.75000 0.87500 1.00000
  Cs2 Cs 0.87500 0.25000 0.62500 1.00000
  Cs3 Cs 0.12500 0.37500 0.25000 1.00000
  Cs4 Cs 0.37500 0.12500 0.75000 1.00000
  Cs5 Cs 0.25000 0.87500 0.12500 1.00000
  Cs6 Cs 0.75000 0.62500 0.37500 1.00000
  K1 K 1.00000 1.00000 0.35031 1.00000
  K2 K 0.50000 0.35031 0.50000 1.00000
  K3 K 0.64969 0.14969 0.14969 1.00000
  K4 K 1.00000 1.00000 0.85031 1.00000
  K5 K 0.85031 0.50000 1.00000 1.00000
  K6 K 0.50000 0.85031 0.50000 1.00000
  K7 K 0.35031 0.50000 1.00000 1.00000
  K8 K 0.14969 0.64969 0.64969 1.00000
  Au1 Au 0.12500 0.75000 0.37500 1.00000
  Au2 Au 0.37500 0.25000 0.12500 1.00000
  Au3 Au 0.62500 0.87500 0.25000 1.00000
  Au4 Au 0.87500 0.62500 0.75000 1.00000
  Au5 Au 0.25000 0.37500 0.62500 1.00000
  Au6 Au 0.75000 0.12500 0.87500 1.00000
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