Navigation

HEAS Data Platform · Materials Science Database

CsK2Rb

Alexandria ALEX

Alex-ID: agm100320976 · Space group: P4/nmm (#129)

Basic Information

Formula
CsK2Rb
Alex-ID
agm100320976
Elements
3
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
692.70
ų
Cell a
7.0337
Å
Cell b
7.0801
Å
Cell c
13.9100
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK2Rb
Cs
2.00 · 25.0%
K
4.00 · 50.0%
Rb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
0.0091
eV/atom
Corrected total energy
-7.9837
eV
Raw total energy
-7.9837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
6.9407
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_416_spg31

Decomposition

CsK2 Rb

Computed at

2025-07-01 02:26:51

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: agm100320976).

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 agm100320976
data_agm100320976
_cell_length_a     7.03368
_cell_length_b     7.08007
_cell_length_c     13.90995
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       692.70083
_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 0.76006 1.00000
  Cs2 Cs 0.50000 0.50000 0.23960 1.00000
  K1 K 0.50000 0.00000 0.00074 1.00000
  K2 K 0.00000 0.50000 0.99931 1.00000
  K3 K 0.00000 0.00000 0.23697 1.00000
  K4 K 0.50000 0.50000 0.76352 1.00000
  Rb1 Rb 0.50000 0.00000 0.49858 1.00000
  Rb2 Rb 0.00000 0.50000 0.50121 1.00000
Get direct link