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KBi6Pb5

Alexandria ALEX

Alex-ID: agm006116684 · Space group: Immm (#71)

Basic Information

Formula
KBi6Pb5
Alex-ID
agm006116684
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
390.93
ų
Cell a
5.0590
Å
Cell b
9.4185
Å
Cell c
9.4185
Å
α angle
104.85
°
β angle
105.33
°
γ angle
105.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBi6Pb5
Pb
5.00 · 41.7%
K
1.00 · 8.3%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0685
eV/atom
Formation energy
-0.0173
eV/atom
Corrected total energy
-43.1374
eV
Raw total energy
-43.1374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0740
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_46_spg71

Decomposition

KBi2 Pb Bi

Computed at

2023-08-29 09:48:31.793839

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: agm006116684).

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 agm006116684
data_agm006116684
_cell_length_a     5.05902
_cell_length_b     9.41851
_cell_length_c     9.41852
_cell_angle_alpha  104.84605
_cell_angle_beta   105.32748
_cell_angle_gamma  105.32749
_cell_volume       390.92523
_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 0.50000 0.17642 0.82358 1.00000
  Pb2 Pb 0.00000 0.32924 0.67076 1.00000
  Pb3 Pb 0.50000 0.50000 0.50000 1.00000
  Pb4 Pb 1.00000 0.67076 0.32924 1.00000
  Pb5 Pb 0.50000 0.82358 0.17642 1.00000
  K1 K 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.25714 0.09079 0.42335 1.00000
  Bi2 Bi 0.74286 0.57665 0.90921 1.00000
  Bi3 Bi 0.75965 0.26223 0.26223 1.00000
  Bi4 Bi 0.24035 0.73777 0.73777 1.00000
  Bi5 Bi 0.25714 0.42335 0.09079 1.00000
  Bi6 Bi 0.74286 0.90921 0.57665 1.00000
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