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Cs20(K2Rb)3

Alexandria ALEX

Alex-ID: agm005583005 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Cs20(K2Rb)3
Alex-ID
agm005583005
Elements
3
Sites
29
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
3,171.77
ų
Cell a
16.4920
Å
Cell b
16.4920
Å
Cell c
16.4920
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs20(K2Rb)3
Cs
20.00 · 69.0%
K
6.00 · 20.7%
Rb
3.00 · 10.3%

Energy & Stability

Energy above hull
0.0418
eV/atom
Formation energy
0.0408
eV/atom
Corrected total energy
-25.4599
eV
Raw total energy
-25.4599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.5421
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B6C20_0_spg225

Decomposition

Cs6K7 Cs Rb

Computed at

2023-06-09 09:12:31.558811

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: agm005583005).

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 agm005583005
data_agm005583005
_cell_length_a     16.49197
_cell_length_b     16.49195
_cell_length_c     16.49195
_cell_angle_alpha  59.99999
_cell_angle_beta   60.00003
_cell_angle_gamma  60.00002
_cell_volume       3171.77141
_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 0.36828 0.36828 0.89515 1.00000
  Cs2 Cs 0.10485 0.63172 0.63172 1.00000
  Cs3 Cs 0.66219 1.00000 1.00000 1.00000
  Cs4 Cs 0.66219 0.33781 1.00000 1.00000
  Cs5 Cs 1.00000 0.00000 0.66219 1.00000
  Cs6 Cs 0.36828 0.89515 0.36828 1.00000
  Cs7 Cs 1.00000 0.33781 0.66219 1.00000
  Cs8 Cs 0.66219 1.00000 0.33781 1.00000
  Cs9 Cs 0.00000 0.66219 0.00000 1.00000
  Cs10 Cs 0.00000 1.00000 0.33781 1.00000
  Cs11 Cs 0.33781 0.00000 0.66219 1.00000
  Cs12 Cs 1.00000 0.33781 1.00000 1.00000
  Cs13 Cs 0.33781 0.66219 0.00000 1.00000
  Cs14 Cs 0.33781 0.00000 0.00000 1.00000
  Cs15 Cs 0.36828 0.36828 0.36828 1.00000
  Cs16 Cs 0.63172 0.63172 0.10485 1.00000
  Cs17 Cs 0.63172 0.63172 0.63172 1.00000
  Cs18 Cs 0.63172 0.10485 0.63172 1.00000
  Cs19 Cs 0.89515 0.36828 0.36828 1.00000
  Cs20 Cs 0.00000 0.66219 0.33781 1.00000
  K1 K 0.28856 0.71144 0.71144 1.00000
  K2 K 0.71144 0.28856 0.28856 1.00000
  K3 K 0.28856 0.28856 0.71144 1.00000
  K4 K 0.71144 0.28856 0.71144 1.00000
  K5 K 0.28856 0.71144 0.28856 1.00000
  K6 K 0.71144 0.71144 0.28856 1.00000
  Rb1 Rb 0.75000 0.75000 0.75000 1.00000
  Rb2 Rb 0.25000 0.25000 0.25000 1.00000
  Rb3 Rb 0.00000 0.00000 0.00000 1.00000
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