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Cs3K3Rb8

Alexandria ALEX

Alex-ID: agm005683619 · Space group: Immm (#71)

Basic Information

Formula
Cs3K3Rb8
Alex-ID
agm005683619
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
1,321.68
ų
Cell a
7.7169
Å
Cell b
13.6674
Å
Cell c
13.6674
Å
α angle
80.85
°
β angle
73.60
°
γ angle
73.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3K3Rb8
Cs
3.00 · 21.4%
K
3.00 · 21.4%
Rb
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0230
eV/atom
Formation energy
0.0220
eV/atom
Corrected total energy
-13.3080
eV
Raw total energy
-13.3080
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
12.2013
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_24_spg71

Decomposition

Cs6K7 Cs Rb

Computed at

2023-06-29 12:33:48.404093

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: agm005683619).

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 agm005683619
data_agm005683619
_cell_length_a     7.71690
_cell_length_b     13.66745
_cell_length_c     13.66745
_cell_angle_alpha  80.84558
_cell_angle_beta   73.60191
_cell_angle_gamma  73.60191
_cell_volume       1321.67646
_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 0.50000 0.50000 1.00000
  Cs2 Cs 0.78277 0.21723 0.21723 1.00000
  Cs3 Cs 0.21723 0.78277 0.78277 1.00000
  K1 K 0.50000 0.00000 0.00000 1.00000
  K2 K 1.00000 0.86029 0.13971 1.00000
  K3 K 0.00000 0.13971 0.86029 1.00000
  Rb1 Rb 0.63936 0.07719 0.64409 1.00000
  Rb2 Rb 0.36064 0.92281 0.35591 1.00000
  Rb3 Rb 0.63936 0.64409 0.07719 1.00000
  Rb4 Rb 0.36064 0.35591 0.92281 1.00000
  Rb5 Rb 0.87161 0.76040 0.49638 1.00000
  Rb6 Rb 0.12839 0.23960 0.50362 1.00000
  Rb7 Rb 0.87161 0.49638 0.76040 1.00000
  Rb8 Rb 0.12839 0.50362 0.23960 1.00000
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