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Cs12K2Rb7

Alexandria ALEX

Alex-ID: agm005667281 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
Cs12K2Rb7
Alex-ID
agm005667281
Elements
3
Sites
21
Space group
P-3 (#147)
Crystal system
trigonal
Volume
2,155.02
ų
Cell a
5.1396
Å
Cell b
22.0037
Å
Cell c
22.0037
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs12K2Rb7
Cs
12.00 · 57.1%
K
2.00 · 9.5%
Rb
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
0.0064
eV/atom
Corrected total energy
-19.1205
eV
Raw total energy
-19.1205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.7604
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_23_spg147

Decomposition

Cs6K7 Cs Rb

Computed at

2023-06-21 14:05:23.019700

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: agm005667281).

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 agm005667281
data_agm005667281
_cell_length_a     5.13959
_cell_length_b     22.00370
_cell_length_c     22.00373
_cell_angle_alpha  120.00005
_cell_angle_beta   89.99983
_cell_angle_gamma  90.00004
_cell_volume       2155.01744
_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 0.13814 0.62196 0.11034 1.00000
  Cs2 Cs 0.13814 0.48838 0.37804 1.00000
  Cs3 Cs 0.13814 0.88966 0.51162 1.00000
  Cs4 Cs 0.86186 0.37804 0.88966 1.00000
  Cs5 Cs 0.86186 0.51162 0.62196 1.00000
  Cs6 Cs 0.86186 0.11034 0.48838 1.00000
  Cs7 Cs 0.17869 0.04523 0.23972 1.00000
  Cs8 Cs 0.17869 0.19449 0.95476 1.00000
  Cs9 Cs 0.17869 0.76028 0.80551 1.00000
  Cs10 Cs 0.82131 0.95477 0.76028 1.00000
  Cs11 Cs 0.82131 0.80551 0.04524 1.00000
  Cs12 Cs 0.82131 0.23972 0.19449 1.00000
  K1 K 0.30803 0.33333 0.66667 1.00000
  K2 K 0.69197 0.66667 0.33333 1.00000
  Rb1 Rb 0.50000 0.00000 0.00000 1.00000
  Rb2 Rb 0.54441 0.86032 0.28980 1.00000
  Rb3 Rb 0.54441 0.42949 0.13968 1.00000
  Rb4 Rb 0.54441 0.71020 0.57051 1.00000
  Rb5 Rb 0.45559 0.13968 0.71020 1.00000
  Rb6 Rb 0.45559 0.57051 0.86032 1.00000
  Rb7 Rb 0.45559 0.28980 0.42949 1.00000
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