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Cs3K3Rb5

Alexandria ALEX

Alex-ID: agm005684052 · Space group: P-62m (#189)

Basic Information

Formula
Cs3K3Rb5
Alex-ID
agm005684052
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
1,086.01
ų
Cell a
4.9238
Å
Cell b
15.9588
Å
Cell c
15.9588
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3K3Rb5
Cs
3.00 · 27.3%
K
3.00 · 27.3%
Rb
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0709
eV/atom
Formation energy
0.0697
eV/atom
Corrected total energy
-9.9470
eV
Raw total energy
-9.9470
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2457
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_62_spg189

Decomposition

Cs6K7 Cs Rb

Computed at

2023-06-24 09:15:02.460966

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: agm005684052).

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 agm005684052
data_agm005684052
_cell_length_a     4.92384
_cell_length_b     15.95876
_cell_length_c     15.95876
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1086.00778
_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 0.59804 0.00000 1.00000
  Cs2 Cs 0.00000 0.00000 0.59804 1.00000
  Cs3 Cs 0.00000 0.40196 0.40196 1.00000
  K1 K 0.50000 0.84604 0.00000 1.00000
  K2 K 0.50000 0.15396 0.15396 1.00000
  K3 K 0.50000 0.00000 0.84604 1.00000
  Rb1 Rb 0.50000 0.66667 0.33333 1.00000
  Rb2 Rb 0.50000 0.33333 0.66667 1.00000
  Rb3 Rb 0.50000 0.32695 0.00000 1.00000
  Rb4 Rb 0.50000 0.67305 0.67305 1.00000
  Rb5 Rb 0.50000 0.00000 0.32695 1.00000
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