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SnPb3Se4

Alexandria ALEX

Alex-ID: agm017359135 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
SnPb3Se4
Alex-ID
agm017359135
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
234.46
ų
Cell a
14.4730
Å
Cell b
14.4730
Å
Cell c
14.4730
Å
α angle
17.32
°
β angle
17.32
°
γ angle
17.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnPb3Se4
Sn
1.00 · 12.5%
Pb
3.00 · 37.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0008
eV/atom
Formation energy
-0.5312
eV/atom
Corrected total energy
-33.3397
eV
Raw total energy
-33.3397
eV

Electronic Structure

Indirect band gap
0.1761
eV
Direct band gap
0.1761
eV
DOS at Fermi level
0.0262
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_414_spg166

Decomposition

PbSe SnSe

Computed at

2024-10-02 04:32:11.721682

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: agm017359135).

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 agm017359135
data_agm017359135
_cell_length_a     14.47299
_cell_length_b     14.47299
_cell_length_c     14.47299
_cell_angle_alpha  17.31975
_cell_angle_beta   17.31975
_cell_angle_gamma  17.31975
_cell_volume       234.45993
_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 0.74897 0.74897 0.74897 1.00000
  Pb2 Pb 0.50000 0.50000 0.50000 1.00000
  Pb3 Pb 0.25103 0.25103 0.25103 1.00000
  Se1 Se 0.62686 0.62686 0.62686 1.00000
  Se2 Se 0.87560 0.87560 0.87560 1.00000
  Se3 Se 0.37314 0.37314 0.37314 1.00000
  Se4 Se 0.12440 0.12440 0.12440 1.00000
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