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Cs(K5Rb)2

Alexandria ALEX

Alex-ID: agm003386261 · Space group: Fmmm (#69)

Basic Information

Formula
Cs(K5Rb)2
Alex-ID
agm003386261
Elements
3
Sites
13
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
1,049.88
ų
Cell a
8.6970
Å
Cell b
11.8623
Å
Cell c
11.7707
Å
α angle
82.22
°
β angle
68.32
°
γ angle
68.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(K5Rb)2
Cs
1.00 · 7.7%
K
10.00 · 76.9%
Rb
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0296
eV/atom
Formation energy
0.0289
eV/atom
Corrected total energy
-13.4373
eV
Raw total energy
-13.4373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1789
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C10_0_spg69

Decomposition

CsK2 K Rb

Computed at

2022-02-16 13:29:59.126308

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: agm003386261).

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 agm003386261
data_agm003386261
_cell_length_a     8.69702
_cell_length_b     11.86226
_cell_length_c     11.77067
_cell_angle_alpha  82.21656
_cell_angle_beta   68.31915
_cell_angle_gamma  68.49492
_cell_volume       1049.87512
_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 0.00000 0.00000 0.00000 1.00000
  K1 K 0.35908 0.64636 0.63548 1.00000
  K2 K 0.64092 0.35364 0.36452 1.00000
  K3 K 0.00544 0.35364 0.63548 1.00000
  K4 K 0.99456 0.64636 0.36452 1.00000
  K5 K 0.00000 0.00000 0.50000 1.00000
  K6 K 0.50000 0.00000 0.50000 1.00000
  K7 K 0.28845 0.20783 0.21528 1.00000
  K8 K 0.71155 0.79217 0.78472 1.00000
  K9 K 0.49627 0.79217 0.21528 1.00000
  K10 K 0.50373 0.20783 0.78472 1.00000
  Rb1 Rb 0.00000 0.50000 0.00000 1.00000
  Rb2 Rb 0.50000 0.50000 0.00000 1.00000
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