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SnPb2Se3

Alexandria ALEX

Alex-ID: agm033651018 · Space group: I4/mmm (#139)

Basic Information

Formula
SnPb2Se3
Alex-ID
agm033651018
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
175.28
ų
Cell a
9.7418
Å
Cell b
9.7418
Å
Cell c
9.7418
Å
α angle
154.17
°
β angle
154.17
°
γ angle
36.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnPb2Se3
Sn
1.00 · 16.7%
Pb
2.00 · 33.3%
Se
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-0.5158
eV/atom
Corrected total energy
-24.9860
eV
Raw total energy
-24.9860
eV

Electronic Structure

Indirect band gap
0.5712
eV
Direct band gap
0.5712
eV
DOS at Fermi level
-0.0351
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

PbSe SnSe

Computed at

2025-03-13 00:11:56

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: agm033651018).

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 agm033651018
data_agm033651018
_cell_length_a     9.74184
_cell_length_b     9.74184
_cell_length_c     9.74184
_cell_angle_alpha  154.16919
_cell_angle_beta   154.16919
_cell_angle_gamma  36.85373
_cell_volume       175.27761
_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
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.33352 0.33352 0.00000 1.00000
  Pb2 Pb 0.66648 0.66648 0.00000 1.00000
  Se1 Se 0.83617 0.83617 0.00000 1.00000
  Se2 Se 0.16383 0.16383 0.00000 1.00000
  Se3 Se 0.50000 0.50000 0.00000 1.00000
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