Navigation

HEAS Data Platform · Materials Science Database

Cs6KRb

Alexandria ALEX

Alex-ID: agm069600142 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Cs6KRb
Alex-ID
agm069600142
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
854.92
ų
Cell a
7.5618
Å
Cell b
7.5679
Å
Cell c
14.9392
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6KRb
Cs
6.00 · 75.0%
K
1.00 · 12.5%
Rb
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0074
eV/atom
Formation energy
0.0068
eV/atom
Corrected total energy
-7.1539
eV
Raw total energy
-7.1539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.3503
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

ABC6_19_spg123

Decomposition

Cs6K7 Cs Rb

Computed at

2025-01-01 16:45:08

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: agm069600142).

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 agm069600142
data_agm069600142
_cell_length_a     7.56175
_cell_length_b     7.56790
_cell_length_c     14.93919
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       854.91892
_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 0.50000 0.00000 0.00000 1.00000
  Cs2 Cs 0.50000 0.00000 0.50000 1.00000
  Cs3 Cs 0.50000 0.50000 0.25550 1.00000
  Cs4 Cs 0.50000 0.50000 0.74450 1.00000
  Cs5 Cs 0.00000 0.00000 0.25550 1.00000
  Cs6 Cs 0.00000 0.00000 0.74450 1.00000
  K1 K 0.00000 0.50000 0.50000 1.00000
  Rb1 Rb 0.00000 0.50000 0.00000 1.00000
Get direct link