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K2Rb4Pb

Alexandria ALEX

Alex-ID: agm096299596 · Space group: P2/m (#10)

Basic Information

Formula
K2Rb4Pb
Alex-ID
agm096299596
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
544.23
ų
Cell a
7.0322
Å
Cell b
6.5690
Å
Cell c
11.7878
Å
α angle
90.00
°
β angle
91.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Rb4Pb
K
2.00 · 28.6%
Rb
4.00 · 57.1%
Pb
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0901
eV/atom
Formation energy
0.0219
eV/atom
Corrected total energy
-9.6298
eV
Raw total energy
-9.6298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0254
eV
DOS at Fermi level
5.9183
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB2C4_6191_spg25

Decomposition

K Rb KPb

Computed at

2025-04-10 20:16:29

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: agm096299596).

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 agm096299596
data_agm096299596
_cell_length_a     7.03221
_cell_length_b     6.56903
_cell_length_c     11.78783
_cell_angle_alpha  90.00000
_cell_angle_beta   91.92158
_cell_angle_gamma  90.00000
_cell_volume       544.23026
_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 0.00000 0.00000 1.00000
  K2 K 0.50000 0.50000 0.50000 1.00000
  Rb1 Rb 0.81799 0.50000 0.85894 1.00000
  Rb2 Rb 0.86983 0.00000 0.31091 1.00000
  Rb3 Rb 0.13017 0.00000 0.68909 1.00000
  Rb4 Rb 0.18201 0.50000 0.14106 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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