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Cs5(K3Rb)2

Alexandria ALEX

Alex-ID: agm005656454 · Space group: R-3m (#166)

Basic Information

Formula
Cs5(K3Rb)2
Alex-ID
agm005656454
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
1,665.16
ų
Cell a
12.7628
Å
Cell b
12.7628
Å
Cell c
13.9153
Å
α angle
62.70
°
β angle
62.70
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5(K3Rb)2
Cs
5.00 · 38.5%
K
6.00 · 46.2%
Rb
2.00 · 15.4%

Energy & Stability

Energy above hull
0.1489
eV/atom
Formation energy
0.1468
eV/atom
Corrected total energy
-10.9217
eV
Raw total energy
-10.9217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.1631
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C6_78_spg166

Decomposition

Cs6K7 CsK2 Rb

Computed at

2023-06-21 20:15:50.888536

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: agm005656454).

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 agm005656454
data_agm005656454
_cell_length_a     12.76277
_cell_length_b     12.76277
_cell_length_c     13.91528
_cell_angle_alpha  62.70394
_cell_angle_beta   62.70394
_cell_angle_gamma  60.00000
_cell_volume       1665.16206
_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 0.58294 0.58294 0.25118 1.00000
  Cs2 Cs 0.41706 0.41706 0.74882 1.00000
  Cs3 Cs 0.74086 0.74086 0.77743 1.00000
  Cs4 Cs 0.25914 0.25914 0.22257 1.00000
  Cs5 Cs 0.00000 0.00000 0.00000 1.00000
  K1 K 0.83001 0.50000 0.50000 1.00000
  K2 K 0.50000 0.16999 0.50000 1.00000
  K3 K 0.16999 0.83001 0.50000 1.00000
  K4 K 0.16999 0.50000 0.50000 1.00000
  K5 K 0.50000 0.83001 0.50000 1.00000
  K6 K 0.83001 0.16999 0.50000 1.00000
  Rb1 Rb 0.87770 0.87770 0.36690 1.00000
  Rb2 Rb 0.12230 0.12230 0.63310 1.00000
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