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K5(Rb6Pb)2

Alexandria ALEX

Alex-ID: agm005683402 · Space group: C2/m (#12)

Basic Information

Formula
K5(Rb6Pb)2
Alex-ID
agm005683402
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,430.76
ų
Cell a
9.5129
Å
Cell b
12.6267
Å
Cell c
13.0487
Å
α angle
100.60
°
β angle
111.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5(Rb6Pb)2
K
5.00 · 26.3%
Rb
12.00 · 63.2%
Pb
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0547
eV/atom
Formation energy
0.0044
eV/atom
Corrected total energy
-24.4540
eV
Raw total energy
-24.4540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.4134
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B5C12_404_spg12

Decomposition

K Rb KPb

Computed at

2023-06-27 13:24:03.189375

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: agm005683402).

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 agm005683402
data_agm005683402
_cell_length_a     9.51293
_cell_length_b     12.62670
_cell_length_c     13.04869
_cell_angle_alpha  100.60069
_cell_angle_beta   111.37783
_cell_angle_gamma  90.00000
_cell_volume       1430.76393
_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 0.77700 0.78078 0.55400 1.00000
  K2 K 0.64343 0.17244 0.28686 1.00000
  K3 K 0.00000 0.50000 0.00000 1.00000
  K4 K 0.35657 0.82756 0.71314 1.00000
  K5 K 0.22300 0.21922 0.44600 1.00000
  Rb1 Rb 0.04084 0.16784 0.08167 1.00000
  Rb2 Rb 0.37348 0.89330 0.28037 1.00000
  Rb3 Rb 0.90690 0.89330 0.28037 1.00000
  Rb4 Rb 0.40597 0.51697 0.31672 1.00000
  Rb5 Rb 0.91074 0.51697 0.31672 1.00000
  Rb6 Rb 0.50646 0.70262 0.01291 1.00000
  Rb7 Rb 0.49354 0.29738 0.98709 1.00000
  Rb8 Rb 0.59403 0.48303 0.68328 1.00000
  Rb9 Rb 0.08926 0.48303 0.68328 1.00000
  Rb10 Rb 0.62652 0.10670 0.71963 1.00000
  Rb11 Rb 0.09310 0.10670 0.71963 1.00000
  Rb12 Rb 0.95916 0.83216 0.91833 1.00000
  Pb1 Pb 0.65937 0.00000 1.00000 1.00000
  Pb2 Pb 0.34063 1.00000 0.00000 1.00000
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