Navigation

HEAS Data Platform · Materials Science Database

Cs2K4Au

Alexandria ALEX

Alex-ID: agm097659975 · Space group: C2/m (#12)

Basic Information

Formula
Cs2K4Au
Alex-ID
agm097659975
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
499.31
ų
Cell a
8.3935
Å
Cell b
8.5723
Å
Cell c
8.0984
Å
α angle
89.53
°
β angle
91.48
°
γ angle
121.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2K4Au
Cs
2.00 · 28.6%
K
4.00 · 57.1%
Au
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0131
eV/atom
Formation energy
-0.0904
eV/atom
Corrected total energy
-10.0318
eV
Raw total energy
-10.0318
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0633
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_417_spg139

Decomposition

CsK2 Cs6Au K5Au3

Computed at

2025-05-02 13:38:38

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: agm097659975).

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 agm097659975
data_agm097659975
_cell_length_a     8.39348
_cell_length_b     8.57228
_cell_length_c     8.09836
_cell_angle_alpha  89.52711
_cell_angle_beta   91.47542
_cell_angle_gamma  120.99504
_cell_volume       499.31277
_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 0.99550 0.66393 0.75019 1.00000
  Cs2 Cs 0.00450 0.33607 0.24981 1.00000
  K1 K 0.66646 0.68985 0.23939 1.00000
  K2 K 0.33354 0.31015 0.76061 1.00000
  K3 K 0.34040 0.02649 0.24593 1.00000
  K4 K 0.65960 0.97351 0.75407 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
Get direct link