Navigation

HEAS Data Platform · Materials Science Database

Cs2K2Rb2Au

Alexandria ALEX

Alex-ID: agm011667375 · Space group: C2/m (#12)

Basic Information

Formula
Cs2K2Rb2Au
Alex-ID
agm011667375
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
535.12
ų
Cell a
9.5894
Å
Cell b
9.5894
Å
Cell c
11.3515
Å
α angle
73.79
°
β angle
106.21
°
γ angle
147.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2K2Rb2Au
Cs
2.00 · 28.6%
K
2.00 · 28.6%
Rb
2.00 · 28.6%
Au
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-0.0955
eV/atom
Corrected total energy
-9.7985
eV
Raw total energy
-9.7985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4259
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

Cs6Rb2Au K5Au3 CsK2 Rb

Computed at

2025-04-18 03:14:10

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: agm011667375).

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 agm011667375
data_agm011667375
_cell_length_a     9.58939
_cell_length_b     9.58939
_cell_length_c     11.35149
_cell_angle_alpha  73.78632
_cell_angle_beta   106.21368
_cell_angle_gamma  147.60196
_cell_volume       535.12377
_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 0.50660 0.49340 0.29074 1.00000
  Cs2 Cs 0.49340 0.50660 0.70926 1.00000
  K1 K 0.81076 0.18924 0.39446 1.00000
  K2 K 0.18924 0.81076 0.60554 1.00000
  Rb1 Rb 0.84114 0.15886 0.93341 1.00000
  Rb2 Rb 0.15886 0.84114 0.06659 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
Get direct link