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K6Rb5Pb

Alexandria ALEX

Alex-ID: agm006136171 · Space group: Immm (#71)

Basic Information

Formula
K6Rb5Pb
Alex-ID
agm006136171
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
851.94
ų
Cell a
7.0986
Å
Cell b
13.1732
Å
Cell c
12.6592
Å
α angle
58.65
°
β angle
73.73
°
γ angle
57.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6Rb5Pb
Pb
1.00 · 8.3%
K
6.00 · 50.0%
Rb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0345
eV/atom
Formation energy
-0.0053
eV/atom
Corrected total energy
-15.2226
eV
Raw total energy
-15.2226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6648
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

K Rb KPb

Computed at

2023-08-31 02:06:23.161927

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: agm006136171).

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 agm006136171
data_agm006136171
_cell_length_a     7.09863
_cell_length_b     13.17325
_cell_length_c     12.65920
_cell_angle_alpha  58.64741
_cell_angle_beta   73.73359
_cell_angle_gamma  57.42881
_cell_volume       851.93659
_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
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  K1 K 0.67396 0.82586 1.00000 1.00000
  K2 K 0.79804 0.06847 0.26655 1.00000
  K3 K 0.20196 0.66498 0.26655 1.00000
  K4 K 0.20196 0.93153 0.73345 1.00000
  K5 K 0.79804 0.33502 0.73345 1.00000
  K6 K 0.32604 0.17414 0.00000 1.00000
  Rb1 Rb 0.50000 0.20284 0.59432 1.00000
  Rb2 Rb 0.00000 0.65472 0.69057 1.00000
  Rb3 Rb 1.00000 0.34528 0.30943 1.00000
  Rb4 Rb 0.50000 0.50000 0.00000 1.00000
  Rb5 Rb 0.50000 0.79716 0.40568 1.00000
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