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KSnPb11

Alexandria ALEX

Alex-ID: agm005697736 · Space group: C2/m (#12)

Basic Information

Formula
KSnPb11
Alex-ID
agm005697736
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
437.50
ų
Cell a
6.5550
Å
Cell b
8.7934
Å
Cell c
8.8044
Å
α angle
82.07
°
β angle
68.15
°
γ angle
68.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSnPb11
K
1.00 · 7.7%
Sn
1.00 · 7.7%
Pb
11.00 · 84.6%

Energy & Stability

Energy above hull
0.0303
eV/atom
Formation energy
-0.0203
eV/atom
Corrected total energy
-46.1603
eV
Raw total energy
-46.1603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3279
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

KPb2 K4Sn9 Pb

Computed at

2023-06-29 15:08:03.059429

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: agm005697736).

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 agm005697736
data_agm005697736
_cell_length_a     6.55503
_cell_length_b     8.79339
_cell_length_c     8.80443
_cell_angle_alpha  82.07219
_cell_angle_beta   68.14508
_cell_angle_gamma  68.25290
_cell_volume       437.49805
_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
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Pb1 Pb 0.28932 0.21865 0.21527 1.00000
  Pb2 Pb 0.71068 0.78135 0.78473 1.00000
  Pb3 Pb 0.49541 0.78135 0.21527 1.00000
  Pb4 Pb 0.50459 0.21865 0.78473 1.00000
  Pb5 Pb 0.35596 0.64423 0.64832 1.00000
  Pb6 Pb 0.64404 0.35577 0.35168 1.00000
  Pb7 Pb 0.99572 0.35577 0.64832 1.00000
  Pb8 Pb 0.00428 0.64423 0.35168 1.00000
  Pb9 Pb 0.00000 0.50000 0.00000 1.00000
  Pb10 Pb 0.50000 0.00000 0.50000 1.00000
  Pb11 Pb 0.00000 0.00000 0.50000 1.00000
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