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KSnPb4

Alexandria ALEX

Alex-ID: agm003754153 · Space group: Imma (#74)

Basic Information

Formula
KSnPb4
Alex-ID
agm003754153
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
406.69
ų
Cell a
6.1153
Å
Cell b
6.0845
Å
Cell c
11.7395
Å
α angle
104.81
°
β angle
105.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSnPb4
K
2.00 · 16.7%
Sn
2.00 · 16.7%
Pb
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0888
eV/atom
Formation energy
-0.0207
eV/atom
Corrected total energy
-40.1256
eV
Raw total energy
-40.1256
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
4.4973
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1113_spg74

Decomposition

KPb2 K4Sn9 Pb

Computed at

2022-05-04 15:51:15.119482

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: agm003754153).

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 agm003754153
data_agm003754153
_cell_length_a     6.11534
_cell_length_b     6.08449
_cell_length_c     11.73946
_cell_angle_alpha  104.80955
_cell_angle_beta   105.09742
_cell_angle_gamma  90.00000
_cell_volume       406.68532
_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 0.77323 0.75000 0.00000 1.00000
  K2 K 0.22677 0.25000 1.00000 1.00000
  Sn1 Sn 0.50000 0.00000 0.50000 1.00000
  Sn2 Sn 0.00000 0.50000 0.50000 1.00000
  Pb1 Pb 0.60989 0.14329 0.78922 1.00000
  Pb2 Pb 0.82067 0.35671 0.21078 1.00000
  Pb3 Pb 0.39011 0.85671 0.21078 1.00000
  Pb4 Pb 0.17933 0.64329 0.78922 1.00000
  Pb5 Pb 0.05215 0.07562 0.65141 1.00000
  Pb6 Pb 0.40074 0.42438 0.34859 1.00000
  Pb7 Pb 0.94785 0.92438 0.34859 1.00000
  Pb8 Pb 0.59926 0.57562 0.65141 1.00000
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