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Cs2K2Rb3

Alexandria ALEX

Alex-ID: agm009209971 · Space group: C2/m (#12)

Basic Information

Formula
Cs2K2Rb3
Alex-ID
agm009209971
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
640.73
ų
Cell a
8.7959
Å
Cell b
8.7959
Å
Cell c
11.0594
Å
α angle
83.92
°
β angle
83.92
°
γ angle
48.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2K2Rb3
Cs
2.00 · 28.6%
K
2.00 · 28.6%
Rb
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
0.0079
eV/atom
Corrected total energy
-6.7643
eV
Raw total energy
-6.7643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4963
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_195_spg12

Decomposition

Cs6K7 Cs Rb

Computed at

2024-04-22 13:03:48.645759

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: agm009209971).

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 agm009209971
data_agm009209971
_cell_length_a     8.79591
_cell_length_b     8.79591
_cell_length_c     11.05943
_cell_angle_alpha  83.91536
_cell_angle_beta   83.91536
_cell_angle_gamma  48.93420
_cell_volume       640.73009
_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 0.14300 0.14300 0.57329 1.00000
  Cs2 Cs 0.85700 0.85700 0.42671 1.00000
  K1 K 0.43496 0.43496 0.72079 1.00000
  K2 K 0.56504 0.56504 0.27921 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.28327 0.28327 0.13137 1.00000
  Rb3 Rb 0.71673 0.71673 0.86863 1.00000
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