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Cs5K3Rb4

Alexandria ALEX

Alex-ID: agm005693381 · Space group: C2/m (#12)

Basic Information

Formula
Cs5K3Rb4
Alex-ID
agm005693381
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,186.23
ų
Cell a
8.6105
Å
Cell b
13.8126
Å
Cell c
12.0334
Å
α angle
101.84
°
β angle
69.04
°
γ angle
71.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5K3Rb4
Cs
5.00 · 41.7%
K
3.00 · 25.0%
Rb
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0380
eV/atom
Formation energy
0.0368
eV/atom
Corrected total energy
-11.0171
eV
Raw total energy
-11.0171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
11.4243
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_58_spg12

Decomposition

Cs6K7 Cs Rb

Computed at

2023-07-01 06:50:06.299400

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: agm005693381).

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 agm005693381
data_agm005693381
_cell_length_a     8.61051
_cell_length_b     13.81264
_cell_length_c     12.03338
_cell_angle_alpha  101.83986
_cell_angle_beta   69.03634
_cell_angle_gamma  71.83892
_cell_volume       1186.22743
_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 0.65558 0.92603 0.76281 1.00000
  Cs2 Cs 0.50000 0.50000 0.50000 1.00000
  Cs3 Cs 0.32421 0.37368 0.97789 1.00000
  Cs4 Cs 0.67579 0.62632 0.02211 1.00000
  Cs5 Cs 0.34442 0.07397 0.23719 1.00000
  K1 K 0.30671 0.87018 0.51639 1.00000
  K2 K 0.00000 0.50000 0.50000 1.00000
  K3 K 0.69329 0.12982 0.48361 1.00000
  Rb1 Rb 0.02935 0.24403 0.69728 1.00000
  Rb2 Rb 0.13936 0.80596 0.91532 1.00000
  Rb3 Rb 0.86064 0.19404 0.08468 1.00000
  Rb4 Rb 0.97065 0.75597 0.30272 1.00000
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