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K5Rb

Alexandria ALEX

Alex-ID: agm040440656 · Space group: C2/m (#12)

Basic Information

Formula
K5Rb
Alex-ID
agm040440656
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
900.33
ų
Cell a
10.6991
Å
Cell b
10.6991
Å
Cell c
14.8841
Å
α angle
64.20
°
β angle
115.80
°
γ angle
143.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5Rb
K
10.00 · 83.3%
Rb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
0.0073
eV/atom
Corrected total energy
-12.8696
eV
Raw total energy
-12.8696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
9.0239
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_1115_spg12

Decomposition

Rb K

Computed at

2024-12-21 19:19:41

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: agm040440656).

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 agm040440656
data_agm040440656
_cell_length_a     10.69909
_cell_length_b     10.69909
_cell_length_c     14.88405
_cell_angle_alpha  64.20340
_cell_angle_beta   115.79660
_cell_angle_gamma  143.52220
_cell_volume       900.33459
_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
  K1 K 0.50000 0.50000 0.50000 1.00000
  K2 K 0.66528 0.33472 0.00134 1.00000
  K3 K 0.58606 0.41394 0.25003 1.00000
  K4 K 0.41394 0.58606 0.74997 1.00000
  K5 K 0.33472 0.66528 0.99866 1.00000
  K6 K 0.16951 0.83049 0.50028 1.00000
  K7 K 0.75323 0.24677 0.75191 1.00000
  K8 K 0.24677 0.75323 0.24809 1.00000
  K9 K 0.83049 0.16951 0.49972 1.00000
  K10 K 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.08347 0.91653 0.74992 1.00000
  Rb2 Rb 0.91653 0.08347 0.25008 1.00000
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