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Cs3K3Rb

Alexandria ALEX

Alex-ID: agm013131122 · Space group: R-3 (#148)

Basic Information

Formula
Cs3K3Rb
Alex-ID
agm013131122
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
1,293.55
ų
Cell a
11.3332
Å
Cell b
11.3332
Å
Cell c
11.3332
Å
α angle
72.81
°
β angle
72.81
°
γ angle
72.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3K3Rb
Cs
6.00 · 42.9%
K
6.00 · 42.9%
Rb
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0151
eV/atom
Formation energy
0.0131
eV/atom
Corrected total energy
-13.5029
eV
Raw total energy
-13.5029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0517
eV
DOS at Fermi level
11.9438
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C3_2252_spg166

Decomposition

Cs6K7 Cs Rb

Computed at

2024-12-21 18:56:58

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: agm013131122).

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 agm013131122
data_agm013131122
_cell_length_a     11.33319
_cell_length_b     11.33319
_cell_length_c     11.33319
_cell_angle_alpha  72.81438
_cell_angle_beta   72.81438
_cell_angle_gamma  72.81438
_cell_volume       1293.55010
_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 0.32965 0.88020 0.04520 1.00000
  Cs2 Cs 0.88020 0.04520 0.32965 1.00000
  Cs3 Cs 0.04520 0.32965 0.88020 1.00000
  Cs4 Cs 0.95480 0.67035 0.11980 1.00000
  Cs5 Cs 0.11980 0.95480 0.67035 1.00000
  Cs6 Cs 0.67035 0.11980 0.95480 1.00000
  K1 K 0.40426 0.52833 0.81087 1.00000
  K2 K 0.81087 0.40426 0.52833 1.00000
  K3 K 0.52833 0.81087 0.40426 1.00000
  K4 K 0.47167 0.18913 0.59574 1.00000
  K5 K 0.18913 0.59574 0.47167 1.00000
  K6 K 0.59574 0.47167 0.18913 1.00000
  Rb1 Rb 0.26110 0.26110 0.26110 1.00000
  Rb2 Rb 0.73890 0.73890 0.73890 1.00000
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