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Cs2K9Au

Alexandria ALEX

Alex-ID: agm101894606 · Space group: Cm (#8)

Basic Information

Formula
Cs2K9Au
Alex-ID
agm101894606
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
845.56
ų
Cell a
4.8676
Å
Cell b
11.0997
Å
Cell c
18.0060
Å
α angle
106.77
°
β angle
113.67
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2K9Au
Cs
2.00 · 16.7%
K
9.00 · 75.0%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0201
eV/atom
Formation energy
-0.0404
eV/atom
Corrected total energy
-15.3946
eV
Raw total energy
-15.3946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0291
eV
DOS at Fermi level
9.0998
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_102_spg65

Decomposition

CsK2 K5Au3 K

Computed at

2025-05-23 19:02:05

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: agm101894606).

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 agm101894606
data_agm101894606
_cell_length_a     4.86763
_cell_length_b     11.09973
_cell_length_c     18.00602
_cell_angle_alpha  106.77493
_cell_angle_beta   113.66560
_cell_angle_gamma  90.03581
_cell_volume       845.56398
_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 0.28958 0.67860 0.30535 1.00000
  Cs2 Cs 0.91192 0.37159 0.72042 1.00000
  K1 K 0.47102 0.86565 0.09043 1.00000
  K2 K 0.83576 0.47436 0.99972 1.00000
  K3 K 0.03925 0.44409 0.47252 1.00000
  K4 K 0.56255 0.28125 0.15200 1.00000
  K5 K 0.19967 0.10135 0.90632 1.00000
  K6 K 0.26815 0.11053 0.29062 1.00000
  K7 K 0.63892 0.77569 0.86842 1.00000
  K8 K 0.08865 0.03644 0.50666 1.00000
  K9 K 0.78004 0.79885 0.63547 1.00000
  Au1 Au 0.91448 0.06161 0.05206 1.00000
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