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Cs2KAu3

Alexandria ALEX

Alex-ID: agm005652666 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
Cs2KAu3
Alex-ID
agm005652666
Elements
3
Sites
24
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
1,138.58
ų
Cell a
11.7209
Å
Cell b
11.7209
Å
Cell c
11.7209
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2KAu3
Cs
8.00 · 33.3%
K
4.00 · 16.7%
Au
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0905
eV/atom
Formation energy
-0.2435
eV/atom
Corrected total energy
-56.4322
eV
Raw total energy
-56.4322
eV

Electronic Structure

Indirect band gap
1.6083
eV
Direct band gap
1.6083
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_620_spg227

Decomposition

KAu CsAu

Computed at

2023-08-19 00:45:02.454263

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: agm005652666).

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 agm005652666
data_agm005652666
_cell_length_a     11.72088
_cell_length_b     11.72088
_cell_length_c     11.72088
_cell_angle_alpha  59.99999
_cell_angle_beta   60.00000
_cell_angle_gamma  59.99999
_cell_volume       1138.58492
_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 0.26622 0.26622 0.26622 1.00000
  Cs2 Cs 0.26622 0.70135 0.26622 1.00000
  Cs3 Cs 0.70135 0.26622 0.26622 1.00000
  Cs4 Cs 0.26622 0.26622 0.70135 1.00000
  Cs5 Cs 0.73378 0.29865 0.73378 1.00000
  Cs6 Cs 0.73378 0.73378 0.73378 1.00000
  Cs7 Cs 0.29865 0.73378 0.73378 1.00000
  Cs8 Cs 0.73378 0.73378 0.29865 1.00000
  K1 K 0.00000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.50000 0.00000 1.00000
  K3 K 0.50000 0.00000 0.00000 1.00000
  K4 K 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.35432 0.35432 0.89568 1.00000
  Au2 Au 0.89568 0.89568 0.35432 1.00000
  Au3 Au 0.89568 0.35432 0.35432 1.00000
  Au4 Au 0.35432 0.89568 0.89568 1.00000
  Au5 Au 0.35432 0.89568 0.35432 1.00000
  Au6 Au 0.89568 0.35432 0.89568 1.00000
  Au7 Au 0.64568 0.10432 0.10432 1.00000
  Au8 Au 0.10432 0.64568 0.64568 1.00000
  Au9 Au 0.10432 0.10432 0.64568 1.00000
  Au10 Au 0.64568 0.64568 0.10432 1.00000
  Au11 Au 0.64568 0.10432 0.64568 1.00000
  Au12 Au 0.10432 0.64568 0.10432 1.00000
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