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SnPb3Se4

Alexandria ALEX

Alex-ID: agm038733014 · Space group: Cmmm (#65)

Basic Information

Formula
SnPb3Se4
Alex-ID
agm038733014
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
234.89
ų
Cell a
7.5572
Å
Cell b
7.5572
Å
Cell c
4.3617
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.45
°

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
0.0044
eV/atom
Formation energy
-0.5276
eV/atom
Corrected total energy
-33.3108
eV
Raw total energy
-33.3108
eV

Electronic Structure

Indirect band gap
0.0008
eV
Direct band gap
0.0008
eV
DOS at Fermi level
0.1514
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_153_spg12

Decomposition

PbSe SnSe

Computed at

2025-02-28 19:24:46

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: agm038733014).

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 agm038733014
data_agm038733014
_cell_length_a     7.55721
_cell_length_b     7.55721
_cell_length_c     4.36167
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.44864
_cell_volume       234.88768
_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 0.50000 0.50000 0.00000 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
  Pb3 Pb 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.25542 0.25542 0.50000 1.00000
  Se2 Se 0.74458 0.74458 0.50000 1.00000
  Se3 Se 0.25270 0.74730 0.00000 1.00000
  Se4 Se 0.74730 0.25270 0.00000 1.00000
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