Navigation

HEAS Data Platform · Materials Science Database

Sn4PbSe5

Alexandria ALEX

Alex-ID: agm065368998 · Space group: Immm (#71)

Basic Information

Formula
Sn4PbSe5
Alex-ID
agm065368998
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
281.95
ų
Cell a
11.3938
Å
Cell b
11.3938
Å
Cell c
11.3938
Å
α angle
158.23
°
β angle
149.02
°
γ angle
38.18
°

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
0.0058
eV/atom
Formation energy
-0.4552
eV/atom
Corrected total energy
-41.7252
eV
Raw total energy
-41.7252
eV

Electronic Structure

Indirect band gap
0.3420
eV
Direct band gap
0.3420
eV
DOS at Fermi level
-0.0325
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_203_spg12

Decomposition

PbSe SnSe

Computed at

2025-02-28 19:42:56

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: agm065368998).

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 agm065368998
data_agm065368998
_cell_length_a     11.39378
_cell_length_b     11.39378
_cell_length_c     11.39378
_cell_angle_alpha  158.23242
_cell_angle_beta   149.01874
_cell_angle_gamma  38.18382
_cell_volume       281.95418
_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 0.39968 0.39968 0.00000 1.00000
  Sn2 Sn 0.79874 0.79874 0.00000 1.00000
  Sn3 Sn 0.20126 0.20126 0.00000 1.00000
  Sn4 Sn 0.60032 0.60032 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.10349 0.60349 0.50000 1.00000
  Se2 Se 0.30104 0.80104 0.50000 1.00000
  Se3 Se 0.69896 0.19896 0.50000 1.00000
  Se4 Se 0.50000 0.00000 0.50000 1.00000
  Se5 Se 0.89651 0.39651 0.50000 1.00000
Get direct link