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KBiPb

Alexandria ALEX

Alex-ID: agm003201528 · Space group: Imma (#74)

Basic Information

Formula
KBiPb
Alex-ID
agm003201528
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
219.00
ų
Cell a
6.7718
Å
Cell b
6.7718
Å
Cell c
6.7718
Å
α angle
121.16
°
β angle
119.13
°
γ angle
89.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBiPb
K
2.00 · 33.3%
Bi
2.00 · 33.3%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2886
eV/atom
Corrected total energy
-19.1147
eV
Raw total energy
-19.1147
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2498
eV
DOS at Fermi level
1.5338
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

KBiPb

Computed at

2021-12-03 02:01:37.191528

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: agm003201528).

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 agm003201528
data_agm003201528
_cell_length_a     6.77178
_cell_length_b     6.77178
_cell_length_c     6.77178
_cell_angle_alpha  121.16365
_cell_angle_beta   119.13233
_cell_angle_gamma  89.75291
_cell_volume       219.00058
_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 0.00044 0.00044 0.00000 1.00000
  K2 K 0.25023 0.75023 0.50000 1.00000
  Bi1 Bi 0.62321 0.37159 0.25162 1.00000
  Bi2 Bi 0.11996 0.37159 0.74838 1.00000
  Pb1 Pb 0.62808 0.37636 0.74829 1.00000
  Pb2 Pb 0.62808 0.87979 0.25171 1.00000
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