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Cs(KRb3)3

Alexandria ALEX

Alex-ID: agm006008232 · Space group: C2/m (#12)

Basic Information

Formula
Cs(KRb3)3
Alex-ID
agm006008232
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,185.50
ų
Cell a
9.0004
Å
Cell b
12.2936
Å
Cell c
12.3463
Å
α angle
82.40
°
β angle
68.62
°
γ angle
68.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(KRb3)3
Cs
1.00 · 7.7%
K
3.00 · 23.1%
Rb
9.00 · 69.2%

Energy & Stability

Energy above hull
0.0197
eV/atom
Formation energy
0.0190
eV/atom
Corrected total energy
-12.6236
eV
Raw total energy
-12.6236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9122
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C9_320_spg12

Decomposition

CsK2 K Rb

Computed at

2023-08-11 12:23:18.786780

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: agm006008232).

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 agm006008232
data_agm006008232
_cell_length_a     9.00042
_cell_length_b     12.29356
_cell_length_c     12.34630
_cell_angle_alpha  82.40412
_cell_angle_beta   68.62325
_cell_angle_gamma  68.73705
_cell_volume       1185.50490
_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 0.50000 0.50000 0.00000 1.00000
  K2 K 0.00000 0.00000 0.50000 1.00000
  K3 K 0.50000 0.00000 0.50000 1.00000
  Rb1 Rb 0.70698 0.79046 0.78697 1.00000
  Rb2 Rb 0.29302 0.20954 0.21303 1.00000
  Rb3 Rb 0.50605 0.20954 0.78697 1.00000
  Rb4 Rb 0.49395 0.79046 0.21303 1.00000
  Rb5 Rb 0.64557 0.35125 0.35474 1.00000
  Rb6 Rb 0.35443 0.64875 0.64526 1.00000
  Rb7 Rb 0.99969 0.64875 0.35474 1.00000
  Rb8 Rb 0.00031 0.35125 0.64526 1.00000
  Rb9 Rb 0.00000 0.50000 0.00000 1.00000
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