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Cs6K7Rb

Alexandria ALEX

Alex-ID: agm023966685 · Space group: P1 (#1)

Basic Information

Formula
Cs6K7Rb
Alex-ID
agm023966685
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
1,273.63
ų
Cell a
11.0933
Å
Cell b
11.3107
Å
Cell c
11.4003
Å
α angle
73.06
°
β angle
72.45
°
γ angle
73.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6K7Rb
Cs
6.00 · 42.9%
K
7.00 · 50.0%
Rb
1.00 · 7.1%

Energy & Stability

Energy above hull
0.0165
eV/atom
Formation energy
0.0143
eV/atom
Corrected total energy
-13.6214
eV
Raw total energy
-13.6214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0381
eV
DOS at Fermi level
11.8600
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB6C7_13_spg146

Decomposition

Cs6K7 Rb

Computed at

2025-02-02 07:15:42

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: agm023966685).

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 agm023966685
data_agm023966685
_cell_length_a     11.09333
_cell_length_b     11.31073
_cell_length_c     11.40034
_cell_angle_alpha  73.05593
_cell_angle_beta   72.45428
_cell_angle_gamma  73.40040
_cell_volume       1273.63004
_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 0.21513 0.05339 0.49829 1.00000
  Cs2 Cs 0.28928 0.83777 0.12703 1.00000
  Cs3 Cs 0.12672 0.28904 0.83527 1.00000
  Cs4 Cs 0.05190 0.49656 0.21437 1.00000
  Cs5 Cs 0.49861 0.21606 0.05149 1.00000
  Cs6 Cs 0.83522 0.12499 0.29014 1.00000
  K1 K 0.98183 0.69505 0.57314 1.00000
  K2 K 0.63969 0.75977 0.35816 1.00000
  K3 K 0.35806 0.64163 0.75963 1.00000
  K4 K 0.42886 0.43295 0.42709 1.00000
  K5 K 0.69692 0.57218 0.98165 1.00000
  K6 K 0.57436 0.98183 0.69864 1.00000
  K7 K 0.75809 0.35710 0.63851 1.00000
  Rb1 Rb 0.90981 0.90616 0.91105 1.00000
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