Navigation

HEAS Data Platform · Materials Science Database

Cs4K5Au3

Alexandria ALEX

Alex-ID: agm005693284 · Space group: C2/m (#12)

Basic Information

Formula
Cs4K5Au3
Alex-ID
agm005693284
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
747.93
ų
Cell a
6.5706
Å
Cell b
13.5235
Å
Cell c
8.9944
Å
α angle
104.79
°
β angle
90.00
°
γ angle
104.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4K5Au3
Cs
4.00 · 33.3%
K
5.00 · 41.7%
Au
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0488
eV/atom
Formation energy
-0.1306
eV/atom
Corrected total energy
-20.3359
eV
Raw total energy
-20.3359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
6.3426
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_166_spg12

Decomposition

CsK2 Cs6Au K5Au3

Computed at

2023-07-01 00:22:37.860425

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: agm005693284).

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 agm005693284
data_agm005693284
_cell_length_a     6.57057
_cell_length_b     13.52352
_cell_length_c     8.99437
_cell_angle_alpha  104.79312
_cell_angle_beta   90.00000
_cell_angle_gamma  104.05960
_cell_volume       747.93448
_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 0.80192 0.60385 0.97855 1.00000
  Cs2 Cs 0.81221 0.62442 0.51488 1.00000
  Cs3 Cs 0.18779 0.37558 0.48512 1.00000
  Cs4 Cs 0.19808 0.39615 0.02145 1.00000
  K1 K 0.43317 0.86634 0.76831 1.00000
  K2 K 0.00000 0.00000 0.50000 1.00000
  K3 K 0.39334 0.78669 0.21473 1.00000
  K4 K 0.60666 0.21331 0.78527 1.00000
  K5 K 0.56683 0.13366 0.23169 1.00000
  Au1 Au 0.69158 0.38315 0.18793 1.00000
  Au2 Au 0.50000 0.00000 0.50000 1.00000
  Au3 Au 0.30842 0.61685 0.81207 1.00000
Get direct link