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K3Sn3Pb2

Alexandria ALEX

Alex-ID: agm005579040 · Space group: Cmcm (#63)

Basic Information

Formula
K3Sn3Pb2
Alex-ID
agm005579040
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
569.19
ų
Cell a
5.9255
Å
Cell b
6.7663
Å
Cell c
15.7905
Å
α angle
90.00
°
β angle
90.00
°
γ angle
115.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Sn3Pb2
K
6.00 · 37.5%
Sn
6.00 · 37.5%
Pb
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1422
eV/atom
Formation energy
-0.0955
eV/atom
Corrected total energy
-46.9910
eV
Raw total energy
-46.9910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8460
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_82_spg63

Decomposition

KSn KPb2 K4Sn9

Computed at

2023-06-05 21:27:49.593979

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: agm005579040).

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 agm005579040
data_agm005579040
_cell_length_a     5.92553
_cell_length_b     6.76631
_cell_length_c     15.79055
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  115.96807
_cell_volume       569.18601
_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 0.64623 0.29247 0.03221 1.00000
  K2 K 0.35377 0.70753 0.53221 1.00000
  K3 K 0.64623 0.29247 0.46779 1.00000
  K4 K 0.35377 0.70753 0.96779 1.00000
  K5 K 0.49421 0.98842 0.25000 1.00000
  K6 K 0.50579 0.01158 0.75000 1.00000
  Sn1 Sn 0.96495 0.92990 0.10423 1.00000
  Sn2 Sn 0.03505 0.07010 0.60423 1.00000
  Sn3 Sn 0.96495 0.92990 0.39577 1.00000
  Sn4 Sn 0.03505 0.07010 0.89577 1.00000
  Sn5 Sn 0.79845 0.59689 0.25000 1.00000
  Sn6 Sn 0.20155 0.40311 0.75000 1.00000
  Pb1 Pb 0.79460 0.58921 0.65546 1.00000
  Pb2 Pb 0.20540 0.41079 0.15546 1.00000
  Pb3 Pb 0.79460 0.58921 0.84454 1.00000
  Pb4 Pb 0.20540 0.41079 0.34454 1.00000
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