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KPb6

Alexandria ALEX

Alex-ID: agm005406255 · Space group: Im-3m (#229)

Basic Information

Formula
KPb6
Alex-ID
agm005406255
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
326.13
ų
Cell a
7.5105
Å
Cell b
7.5105
Å
Cell c
7.5105
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPb6
K
1.00 · 14.3%
Pb
6.00 · 85.7%

Energy & Stability

Energy above hull
0.2630
eV/atom
Formation energy
0.1787
eV/atom
Corrected total energy
-22.1016
eV
Raw total energy
-22.1016
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3438
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

KPb2 Pb

Computed at

2022-12-15 16:29:48.560122

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: agm005406255).

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 agm005406255
data_agm005406255
_cell_length_a     7.51050
_cell_length_b     7.51050
_cell_length_c     7.51050
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       326.12572
_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 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.25000 0.75000 0.50000 1.00000
  Pb2 Pb 0.50000 0.75000 0.25000 1.00000
  Pb3 Pb 0.25000 0.50000 0.75000 1.00000
  Pb4 Pb 0.75000 0.25000 0.50000 1.00000
  Pb5 Pb 0.50000 0.25000 0.75000 1.00000
  Pb6 Pb 0.75000 0.50000 0.25000 1.00000
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