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Sn4PbSe5

Alexandria ALEX

Alex-ID: agm059077871 · Space group: I4/m (#87)

Basic Information

Formula
Sn4PbSe5
Alex-ID
agm059077871
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
282.09
ų
Cell a
7.4576
Å
Cell b
7.4576
Å
Cell c
7.4576
Å
α angle
99.58
°
β angle
99.58
°
γ angle
131.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn4PbSe5
Sn
4.00 · 40.0%
Pb
1.00 · 10.0%
Se
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-0.4554
eV/atom
Corrected total energy
-41.7266
eV
Raw total energy
-41.7266
eV

Electronic Structure

Indirect band gap
0.4391
eV
Direct band gap
0.4741
eV
DOS at Fermi level
0.0565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_236_spg79

Decomposition

PbSe SnSe

Computed at

2024-11-29 09:17:19.425914

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: agm059077871).

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 agm059077871
data_agm059077871
_cell_length_a     7.45761
_cell_length_b     7.45761
_cell_length_c     7.45761
_cell_angle_alpha  99.58036
_cell_angle_beta   99.58036
_cell_angle_gamma  131.84659
_cell_volume       282.09015
_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 0.19981 0.60108 0.80089 1.00000
  Sn2 Sn 0.39892 0.19981 0.59873 1.00000
  Sn3 Sn 0.60108 0.80019 0.40127 1.00000
  Sn4 Sn 0.80019 0.39892 0.19911 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.69512 0.10078 0.79590 1.00000
  Se2 Se 0.89922 0.69512 0.59434 1.00000
  Se3 Se 0.10078 0.30488 0.40566 1.00000
  Se4 Se 0.30488 0.89922 0.20410 1.00000
  Se5 Se 0.50000 0.50000 0.00000 1.00000
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