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K3Sn5Pb2

Alexandria ALEX

Alex-ID: agm003344262 · Space group: Ibam (#72)

Basic Information

Formula
K3Sn5Pb2
Alex-ID
agm003344262
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
730.73
ų
Cell a
7.5837
Å
Cell b
10.7431
Å
Cell c
10.7431
Å
α angle
67.17
°
β angle
69.33
°
γ angle
69.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Sn5Pb2
K
6.00 · 30.0%
Sn
10.00 · 50.0%
Pb
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1146
eV/atom
Formation energy
-0.0959
eV/atom
Corrected total energy
-63.3936
eV
Raw total energy
-63.3936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
9.9137
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_62_spg72

Decomposition

KPb2 K4Sn9 Pb

Computed at

2022-01-30 22:13:09.841267

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: agm003344262).

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 agm003344262
data_agm003344262
_cell_length_a     7.58370
_cell_length_b     10.74313
_cell_length_c     10.74313
_cell_angle_alpha  67.17119
_cell_angle_beta   69.33182
_cell_angle_gamma  69.33180
_cell_volume       730.72602
_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 0.25000 0.00000 0.00000 1.00000
  K2 K 0.75000 0.00000 0.00000 1.00000
  K3 K 0.35927 0.41139 0.87008 1.00000
  K4 K 0.64073 0.58861 0.12992 1.00000
  K5 K 0.85927 0.87008 0.41139 1.00000
  K6 K 0.14073 0.12992 0.58861 1.00000
  Sn1 Sn 0.25000 0.50000 0.50000 1.00000
  Sn2 Sn 0.75000 0.50000 0.50000 1.00000
  Sn3 Sn 0.48940 0.76060 0.76060 1.00000
  Sn4 Sn 0.01060 0.23940 0.23940 1.00000
  Sn5 Sn 0.51060 0.23940 0.23940 1.00000
  Sn6 Sn 0.98940 0.76060 0.76060 1.00000
  Sn7 Sn 0.13342 0.46542 0.26774 1.00000
  Sn8 Sn 0.86658 0.53458 0.73226 1.00000
  Sn9 Sn 0.63342 0.26774 0.46542 1.00000
  Sn10 Sn 0.36658 0.73226 0.53458 1.00000
  Pb1 Pb 0.13090 0.72180 0.01640 1.00000
  Pb2 Pb 0.86910 0.27820 0.98360 1.00000
  Pb3 Pb 0.63090 0.01640 0.72180 1.00000
  Pb4 Pb 0.36910 0.98360 0.27820 1.00000
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