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Cs8K3Au3O

Alexandria ALEX

Alex-ID: agm004683033 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Cs8K3Au3O
Alex-ID
agm004683033
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
1,089.44
ų
Cell a
10.0808
Å
Cell b
10.0975
Å
Cell c
13.6753
Å
α angle
111.83
°
β angle
90.00
°
γ angle
119.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs8K3Au3O
Cs
8.00 · 53.3%
K
3.00 · 20.0%
Au
3.00 · 20.0%
O
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
-0.3562
eV/atom
Corrected total energy
-30.2906
eV
Raw total energy
-29.5883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
9.4077
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

Cs2Au Cs3O Cs6Au K9O2

Computed at

2023-02-12 17:24:27.257010

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: agm004683033).

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 agm004683033
data_agm004683033
_cell_length_a     10.08083
_cell_length_b     10.09745
_cell_length_c     13.67528
_cell_angle_alpha  111.83284
_cell_angle_beta   90.00000
_cell_angle_gamma  119.94556
_cell_volume       1089.43645
_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 0.27647 0.55295 0.33025 1.00000
  Cs2 Cs 0.72353 0.44705 0.66975 1.00000
  Cs3 Cs 0.81475 0.62950 0.36167 1.00000
  Cs4 Cs 0.18525 0.37050 0.63833 1.00000
  Cs5 Cs 0.81441 0.04615 0.36135 1.00000
  Cs6 Cs 0.18559 0.95385 0.63865 1.00000
  Cs7 Cs 0.23174 0.04615 0.36135 1.00000
  Cs8 Cs 0.76826 0.95385 0.63865 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 0.50000 0.00000 1.00000
  Au1 Au 0.50000 0.00000 0.50000 1.00000
  Au2 Au 0.50000 0.50000 0.50000 1.00000
  Au3 Au 0.00000 0.50000 0.50000 1.00000
  O1 O 0.00000 0.00000 0.50000 1.00000
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