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K3(Bi2Pb)2

Alexandria ALEX

Alex-ID: agm005648462 · Space group: C2/m (#12)

Basic Information

Formula
K3(Bi2Pb)2
Alex-ID
agm005648462
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
364.68
ų
Cell a
5.3966
Å
Cell b
7.2537
Å
Cell c
10.5247
Å
α angle
106.23
°
β angle
90.00
°
γ angle
111.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3(Bi2Pb)2
K
3.00 · 33.3%
Bi
4.00 · 44.4%
Pb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
-0.2616
eV/atom
Corrected total energy
-28.6017
eV
Raw total energy
-28.6017
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5329
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_33_spg2

Decomposition

KBiPb KBi2

Computed at

2023-06-27 06:01:28.176578

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: agm005648462).

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 agm005648462
data_agm005648462
_cell_length_a     5.39663
_cell_length_b     7.25365
_cell_length_c     10.52467
_cell_angle_alpha  106.22976
_cell_angle_beta   90.00000
_cell_angle_gamma  111.83863
_cell_volume       364.67747
_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 0.61468 0.22936 0.69948 1.00000
  K2 K 0.00000 0.00000 0.00000 1.00000
  K3 K 0.38532 0.77064 0.30052 1.00000
  Bi1 Bi 0.72817 0.45634 0.06441 1.00000
  Bi2 Bi 0.27183 0.54366 0.93559 1.00000
  Bi3 Bi 0.91408 0.82816 0.58154 1.00000
  Bi4 Bi 0.08592 0.17184 0.41846 1.00000
  Pb1 Pb 0.69134 0.38267 0.35150 1.00000
  Pb2 Pb 0.30866 0.61733 0.64850 1.00000
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