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CsK7Rb12

Alexandria ALEX

Alex-ID: agm005777761 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
CsK7Rb12
Alex-ID
agm005777761
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
1,729.70
ų
Cell a
12.7918
Å
Cell b
12.7918
Å
Cell c
12.7918
Å
α angle
107.28
°
β angle
107.28
°
γ angle
107.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK7Rb12
Cs
1.00 · 5.0%
K
7.00 · 35.0%
Rb
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
0.0209
eV/atom
Corrected total energy
-19.7645
eV
Raw total energy
-19.7644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.0102
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_21_spg148

Decomposition

CsK2 K Rb

Computed at

2023-07-15 21:58:48.972502

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: agm005777761).

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 agm005777761
data_agm005777761
_cell_length_a     12.79184
_cell_length_b     12.79184
_cell_length_c     12.79184
_cell_angle_alpha  107.28006
_cell_angle_beta   107.28006
_cell_angle_gamma  107.28006
_cell_volume       1729.69879
_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 0.00000 0.00000 0.00000 1.00000
  K1 K 0.32666 0.88291 0.99671 1.00000
  K2 K 0.00329 0.67334 0.11709 1.00000
  K3 K 0.11709 0.00329 0.67334 1.00000
  K4 K 0.50000 0.50000 0.50000 1.00000
  K5 K 0.88291 0.99671 0.32666 1.00000
  K6 K 0.99671 0.32666 0.88291 1.00000
  K7 K 0.67334 0.11709 0.00329 1.00000
  Rb1 Rb 0.67812 0.21518 0.39215 1.00000
  Rb2 Rb 0.60785 0.32188 0.78482 1.00000
  Rb3 Rb 0.93839 0.60833 0.70786 1.00000
  Rb4 Rb 0.29214 0.06161 0.39167 1.00000
  Rb5 Rb 0.78482 0.60785 0.32188 1.00000
  Rb6 Rb 0.39167 0.29214 0.06161 1.00000
  Rb7 Rb 0.60833 0.70786 0.93839 1.00000
  Rb8 Rb 0.21518 0.39215 0.67812 1.00000
  Rb9 Rb 0.70786 0.93839 0.60833 1.00000
  Rb10 Rb 0.06161 0.39167 0.29214 1.00000
  Rb11 Rb 0.39215 0.67812 0.21518 1.00000
  Rb12 Rb 0.32188 0.78482 0.60785 1.00000
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