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Cs8K2Rb3

Alexandria ALEX

Alex-ID: agm003355871 · Space group: Cmmm (#65)

Basic Information

Formula
Cs8K2Rb3
Alex-ID
agm003355871
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
1,404.83
ų
Cell a
8.5006
Å
Cell b
11.7356
Å
Cell c
15.2558
Å
α angle
112.62
°
β angle
89.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs8K2Rb3
Cs
8.00 · 61.5%
K
2.00 · 15.4%
Rb
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0429
eV/atom
Formation energy
0.0422
eV/atom
Corrected total energy
-11.4103
eV
Raw total energy
-11.4103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0450
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B3C8_150_spg65

Decomposition

Cs6K7 Cs Rb

Computed at

2022-02-03 07:19:42.332568

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: agm003355871).

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 agm003355871
data_agm003355871
_cell_length_a     8.50058
_cell_length_b     11.73558
_cell_length_c     15.25580
_cell_angle_alpha  112.62058
_cell_angle_beta   89.96140
_cell_angle_gamma  90.00000
_cell_volume       1404.82892
_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 0.99814 0.68460 0.36920 1.00000
  Cs2 Cs 0.00186 0.31540 0.63080 1.00000
  Cs3 Cs 0.99801 0.12887 0.25775 1.00000
  Cs4 Cs 0.00199 0.87113 0.74225 1.00000
  Cs5 Cs 0.50207 0.59654 0.77833 1.00000
  Cs6 Cs 0.50207 0.18179 0.77833 1.00000
  Cs7 Cs 0.49793 0.81821 0.22167 1.00000
  Cs8 Cs 0.49793 0.40346 0.22167 1.00000
  K1 K 0.50043 0.23217 0.46434 1.00000
  K2 K 0.49957 0.76783 0.53566 1.00000
  Rb1 Rb 0.50000 0.00000 0.00000 1.00000
  Rb2 Rb 0.00000 0.30008 0.00000 1.00000
  Rb3 Rb 1.00000 0.69992 1.00000 1.00000
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