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Cs3K3Rb8

Alexandria ALEX

Alex-ID: agm011865754 · Space group: C2/m (#12)

Basic Information

Formula
Cs3K3Rb8
Alex-ID
agm011865754
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,274.33
ų
Cell a
12.5917
Å
Cell b
12.5917
Å
Cell c
17.0452
Å
α angle
53.40
°
β angle
126.60
°
γ angle
142.65
°

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
0.0099
eV/atom
Formation energy
0.0089
eV/atom
Corrected total energy
-13.4917
eV
Raw total energy
-13.4917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0179
eV
DOS at Fermi level
12.6788
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_58_spg12

Decomposition

Cs6K7 Cs Rb

Computed at

2025-02-03 23:14:09

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: agm011865754).

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 agm011865754
data_agm011865754
_cell_length_a     12.59175
_cell_length_b     12.59175
_cell_length_c     17.04522
_cell_angle_alpha  53.40334
_cell_angle_beta   126.59666
_cell_angle_gamma  142.64569
_cell_volume       1274.33050
_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 0.35683 0.64317 0.92834 1.00000
  Cs3 Cs 0.64317 0.35683 0.07166 1.00000
  K1 K 0.93047 0.06953 0.21030 1.00000
  K2 K 0.06953 0.93047 0.78970 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.20826 0.79174 0.35204 1.00000
  Rb2 Rb 0.79174 0.20826 0.64796 1.00000
  Rb3 Rb 0.28645 0.71355 0.14128 1.00000
  Rb4 Rb 0.71355 0.28645 0.85872 1.00000
  Rb5 Rb 0.14009 0.85991 0.56813 1.00000
  Rb6 Rb 0.85991 0.14009 0.43187 1.00000
  Rb7 Rb 0.42817 0.57183 0.71070 1.00000
  Rb8 Rb 0.57183 0.42817 0.28930 1.00000
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