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Cs6KRb2

Alexandria ALEX

Alex-ID: agm005583993 · Space group: I-42m (#121)

Basic Information

Formula
Cs6KRb2
Alex-ID
agm005583993
Elements
3
Sites
9
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
1,208.83
ų
Cell a
7.1732
Å
Cell b
7.1732
Å
Cell c
24.0343
Å
α angle
98.58
°
β angle
98.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6KRb2
Cs
6.00 · 66.7%
K
1.00 · 11.1%
Rb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1432
eV/atom
Formation energy
0.1427
eV/atom
Corrected total energy
-6.8917
eV
Raw total energy
-6.8917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1956
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_696_spg121

Decomposition

Cs6K7 Cs Rb

Computed at

2023-07-08 08:26:16.190254

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: agm005583993).

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 agm005583993
data_agm005583993
_cell_length_a     7.17321
_cell_length_b     7.17321
_cell_length_c     24.03426
_cell_angle_alpha  98.58224
_cell_angle_beta   98.58225
_cell_angle_gamma  90.00000
_cell_volume       1208.82941
_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 0.83500 0.33125 0.16625 1.00000
  Cs2 Cs 0.66875 0.66875 0.83375 1.00000
  Cs3 Cs 0.33125 0.83500 0.16625 1.00000
  Cs4 Cs 0.16500 0.16500 0.83375 1.00000
  Cs5 Cs 0.75000 0.25000 0.50000 1.00000
  Cs6 Cs 0.25000 0.75000 0.50000 1.00000
  K1 K 0.50000 0.50000 0.00000 1.00000
  Rb1 Rb 0.17124 0.17124 0.34247 1.00000
  Rb2 Rb 0.82876 0.82876 0.65753 1.00000
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