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Cs2KRb4

Alexandria ALEX

Alex-ID: agm017246670 · Space group: C2/m (#12)

Basic Information

Formula
Cs2KRb4
Alex-ID
agm017246670
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
671.31
ų
Cell a
12.7740
Å
Cell b
12.7740
Å
Cell c
12.1729
Å
α angle
63.00
°
β angle
117.00
°
γ angle
157.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2KRb4
Cs
2.00 · 28.6%
K
1.00 · 14.3%
Rb
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0214
eV/atom
Formation energy
0.0207
eV/atom
Corrected total energy
-6.5403
eV
Raw total energy
-6.5403
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6394
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_429_spg2

Decomposition

Cs6K7 Cs Rb

Computed at

2025-05-02 14:01:19

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: agm017246670).

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 agm017246670
data_agm017246670
_cell_length_a     12.77404
_cell_length_b     12.77404
_cell_length_c     12.17293
_cell_angle_alpha  62.99638
_cell_angle_beta   117.00362
_cell_angle_gamma  157.58792
_cell_volume       671.30699
_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 0.78833 0.21167 0.35675 1.00000
  Cs2 Cs 0.21167 0.78833 0.64325 1.00000
  K1 K 0.00000 0.00000 0.50000 1.00000
  Rb1 Rb 0.56107 0.43893 0.22553 1.00000
  Rb2 Rb 0.43893 0.56107 0.77447 1.00000
  Rb3 Rb 0.85940 0.14060 0.04473 1.00000
  Rb4 Rb 0.14060 0.85940 0.95527 1.00000
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