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Cs3K8Rb3

Alexandria ALEX

Alex-ID: agm005683612 · Space group: Immm (#71)

Basic Information

Formula
Cs3K8Rb3
Alex-ID
agm005683612
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
1,247.02
ų
Cell a
7.4961
Å
Cell b
14.0009
Å
Cell c
14.0009
Å
α angle
63.39
°
β angle
74.47
°
γ angle
74.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3K8Rb3
Cs
3.00 · 21.4%
K
8.00 · 57.1%
Rb
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0402
eV/atom
Formation energy
0.0383
eV/atom
Corrected total energy
-13.7535
eV
Raw total energy
-13.7535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
10.6691
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

CsK2 K Rb

Computed at

2023-06-29 12:00:03.016523

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: agm005683612).

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 agm005683612
data_agm005683612
_cell_length_a     7.49606
_cell_length_b     14.00087
_cell_length_c     14.00087
_cell_angle_alpha  63.38735
_cell_angle_beta   74.47256
_cell_angle_gamma  74.47256
_cell_volume       1247.01968
_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 0.80869 0.19131 0.19131 1.00000
  Cs3 Cs 0.19131 0.80869 0.80869 1.00000
  K1 K 0.62869 0.10279 0.63982 1.00000
  K2 K 0.37131 0.89721 0.36018 1.00000
  K3 K 0.62869 0.63982 0.10279 1.00000
  K4 K 0.37131 0.36018 0.89721 1.00000
  K5 K 0.81216 0.83385 0.54183 1.00000
  K6 K 0.18784 0.16615 0.45817 1.00000
  K7 K 0.81216 0.54183 0.83385 1.00000
  K8 K 0.18784 0.45817 0.16615 1.00000
  Rb1 Rb 0.50000 0.00000 0.00000 1.00000
  Rb2 Rb 0.00000 0.77895 0.22105 1.00000
  Rb3 Rb 1.00000 0.22105 0.77895 1.00000
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