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Cs4K4Au

Alexandria ALEX

Alex-ID: agm011476730 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cs4K4Au
Alex-ID
agm011476730
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
719.40
ų
Cell a
10.0002
Å
Cell b
10.0002
Å
Cell c
8.1774
Å
α angle
90.36
°
β angle
90.36
°
γ angle
61.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4K4Au
Cs
4.00 · 44.4%
K
4.00 · 44.4%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-0.0724
eV/atom
Corrected total energy
-11.7631
eV
Raw total energy
-11.7631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2600
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_279_spg12

Decomposition

CsK2 Cs6Au K5Au3

Computed at

2024-05-10 00:03:37.612562

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: agm011476730).

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 agm011476730
data_agm011476730
_cell_length_a     10.00023
_cell_length_b     10.00023
_cell_length_c     8.17735
_cell_angle_alpha  90.35607
_cell_angle_beta   90.35607
_cell_angle_gamma  61.60963
_cell_volume       719.39905
_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 0.84143 0.33645 0.74386 1.00000
  Cs2 Cs 0.66355 0.15857 0.25614 1.00000
  Cs3 Cs 0.15857 0.66355 0.25614 1.00000
  Cs4 Cs 0.33645 0.84143 0.74386 1.00000
  K1 K 0.33105 0.33105 0.75878 1.00000
  K2 K 0.66895 0.66895 0.24122 1.00000
  K3 K 0.83944 0.83944 0.73774 1.00000
  K4 K 0.16056 0.16056 0.26226 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
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