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Cs6K3Rb2

Alexandria ALEX

Alex-ID: agm005589873 · Space group: C2/m (#12)

Basic Information

Formula
Cs6K3Rb2
Alex-ID
agm005589873
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,182.51
ų
Cell a
10.5206
Å
Cell b
10.5208
Å
Cell c
21.8411
Å
α angle
58.38
°
β angle
58.38
°
γ angle
105.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6K3Rb2
Cs
6.00 · 54.5%
K
3.00 · 27.3%
Rb
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0591
eV/atom
Formation energy
0.0578
eV/atom
Corrected total energy
-9.7439
eV
Raw total energy
-9.7439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2033
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_371_spg12

Decomposition

Cs6K7 Cs Rb

Computed at

2023-06-12 16:27:35.857442

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: agm005589873).

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 agm005589873
data_agm005589873
_cell_length_a     10.52061
_cell_length_b     10.52084
_cell_length_c     21.84113
_cell_angle_alpha  58.38171
_cell_angle_beta   58.38273
_cell_angle_gamma  105.10023
_cell_volume       1182.50983
_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 0.17764 0.67838 0.78292 1.00000
  Cs2 Cs 0.67838 0.17767 0.78292 1.00000
  Cs3 Cs 0.82236 0.32162 0.21708 1.00000
  Cs4 Cs 0.32162 0.82233 0.21708 1.00000
  Cs5 Cs 0.78429 0.78429 0.51982 1.00000
  Cs6 Cs 0.21571 0.21571 0.48018 1.00000
  K1 K 0.00000 0.00000 0.00000 1.00000
  K2 K 0.80874 0.80872 0.28913 1.00000
  K3 K 0.19126 0.19128 0.71087 1.00000
  Rb1 Rb 0.49410 0.49409 0.10746 1.00000
  Rb2 Rb 0.50590 0.50591 0.89254 1.00000
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