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K3Sn(PbSe3)2

Alexandria ALEX

Alex-ID: agm004635181 · Space group: C2/m (#12)

Basic Information

Formula
K3Sn(PbSe3)2
Alex-ID
agm004635181
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
371.03
ų
Cell a
7.4419
Å
Cell b
7.4419
Å
Cell c
8.1342
Å
α angle
98.87
°
β angle
98.87
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Sn(PbSe3)2
K
3.00 · 25.0%
Sn
1.00 · 8.3%
Pb
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0689
eV/atom
Formation energy
-0.7365
eV/atom
Corrected total energy
-44.5077
eV
Raw total energy
-44.5077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8318
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

K2SnSe3 K6Sn2Se7 K2Se5 PbSe

Computed at

2022-07-01 19:18:21.077224

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: agm004635181).

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 agm004635181
data_agm004635181
_cell_length_a     7.44187
_cell_length_b     7.44187
_cell_length_c     8.13421
_cell_angle_alpha  98.86817
_cell_angle_beta   98.86817
_cell_angle_gamma  120.02131
_cell_volume       371.03194
_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 0.17408 0.82592 0.50000 1.00000
  K2 K 0.82592 0.17408 0.50000 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.33433 0.66567 0.00000 1.00000
  Pb2 Pb 0.66567 0.33433 0.00000 1.00000
  Se1 Se 0.93091 0.62721 0.79249 1.00000
  Se2 Se 0.76973 0.76973 0.20840 1.00000
  Se3 Se 0.06909 0.37279 0.20751 1.00000
  Se4 Se 0.62721 0.93091 0.79249 1.00000
  Se5 Se 0.23027 0.23027 0.79160 1.00000
  Se6 Se 0.37279 0.06909 0.20751 1.00000
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