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Cs2KRb5

Alexandria ALEX

Alex-ID: agm014901883 · Space group: I4mm (#107)

Basic Information

Formula
Cs2KRb5
Alex-ID
agm014901883
Elements
3
Sites
8
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
754.34
ų
Cell a
9.9602
Å
Cell b
9.9602
Å
Cell c
9.9602
Å
α angle
112.59
°
β angle
112.59
°
γ angle
103.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2KRb5
Cs
2.00 · 25.0%
K
1.00 · 12.5%
Rb
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0121
eV/atom
Formation energy
0.0115
eV/atom
Corrected total energy
-7.5608
eV
Raw total energy
-7.5608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0237
eV
DOS at Fermi level
8.3305
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_193_spg107

Decomposition

Cs6K7 Cs Rb

Computed at

2025-01-21 01:10:16

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: agm014901883).

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 agm014901883
data_agm014901883
_cell_length_a     9.96021
_cell_length_b     9.96021
_cell_length_c     9.96021
_cell_angle_alpha  112.58809
_cell_angle_beta   112.58809
_cell_angle_gamma  103.40267
_cell_volume       754.34036
_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 0.72081 0.22081 0.50000 1.00000
  Cs2 Cs 0.22081 0.72081 0.50000 1.00000
  K1 K 0.18944 0.18944 0.00000 1.00000
  Rb1 Rb 0.23914 0.70458 0.00000 1.00000
  Rb2 Rb 0.23914 0.23914 0.53456 1.00000
  Rb3 Rb 0.70458 0.70458 0.46544 1.00000
  Rb4 Rb 0.70458 0.23914 0.00000 1.00000
  Rb5 Rb 0.75840 0.75840 0.00000 1.00000
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