Navigation

HEAS Data Platform · Materials Science Database

Cs5K2Au2

Alexandria ALEX

Alex-ID: agm009923980 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Cs5K2Au2
Alex-ID
agm009923980
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
1,199.54
ų
Cell a
13.6907
Å
Cell b
13.6907
Å
Cell c
9.6784
Å
α angle
90.00
°
β angle
90.00
°
γ angle
138.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5K2Au2
Cs
10.00 · 55.6%
K
4.00 · 22.2%
Au
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0152
eV/atom
Formation energy
-0.1458
eV/atom
Corrected total energy
-28.7069
eV
Raw total energy
-28.7069
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5936
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

CsK2 Cs6Au K5Au3

Computed at

2024-03-06 10:35:21.825003

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: agm009923980).

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 agm009923980
data_agm009923980
_cell_length_a     13.69073
_cell_length_b     13.69073
_cell_length_c     9.67844
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  138.60607
_cell_volume       1199.53549
_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 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.50000 0.50000 0.50000 1.00000
  Cs3 Cs 0.42638 0.23078 0.82888 1.00000
  Cs4 Cs 0.76922 0.57362 0.17112 1.00000
  Cs5 Cs 0.26922 0.07362 0.32888 1.00000
  Cs6 Cs 0.92638 0.73078 0.67112 1.00000
  Cs7 Cs 0.57362 0.76922 0.17112 1.00000
  Cs8 Cs 0.23078 0.42638 0.82888 1.00000
  Cs9 Cs 0.73078 0.92638 0.67112 1.00000
  Cs10 Cs 0.07362 0.26922 0.32888 1.00000
  K1 K 0.23282 0.76718 0.00000 1.00000
  K2 K 0.73282 0.26718 0.50000 1.00000
  K3 K 0.76718 0.23282 0.00000 1.00000
  K4 K 0.26718 0.73282 0.50000 1.00000
  Au1 Au 0.10848 0.10848 0.60907 1.00000
  Au2 Au 0.89152 0.89152 0.39093 1.00000
  Au3 Au 0.39152 0.39152 0.10907 1.00000
  Au4 Au 0.60848 0.60848 0.89093 1.00000
Get direct link