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Pb4SeS3

Alexandria ALEX

Alex-ID: agm006013249 · Space group: Cmmm (#65)

Basic Information

Formula
Pb4SeS3
Alex-ID
agm006013249
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
221.83
ų
Cell a
4.2794
Å
Cell b
7.4146
Å
Cell c
7.4146
Å
α angle
70.55
°
β angle
89.98
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pb4SeS3
Pb
4.00 · 50.0%
S
3.00 · 37.5%
Se
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-0.7882
eV/atom
Corrected total energy
-37.0122
eV
Raw total energy
-35.0218
eV

Electronic Structure

Indirect band gap
0.3876
eV
Direct band gap
0.3876
eV
DOS at Fermi level
0.0266
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_12_spg65

Decomposition

PbSe PbS

Computed at

2023-10-06 10:11:40.165132

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: agm006013249).

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 agm006013249
data_agm006013249
_cell_length_a     4.27937
_cell_length_b     7.41458
_cell_length_c     7.41458
_cell_angle_alpha  70.54583
_cell_angle_beta   89.97571
_cell_angle_gamma  89.97555
_cell_volume       221.83109
_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
  Pb1 Pb 0.99995 0.75654 0.74354 1.00000
  Pb2 Pb 0.49998 0.75277 0.25320 1.00000
  Pb3 Pb 0.99995 0.24360 0.25648 1.00000
  Pb4 Pb 0.49983 0.24689 0.74732 1.00000
  S1 S 0.49996 0.00018 0.49991 1.00000
  S2 S 0.99999 0.00037 0.99978 1.00000
  S3 S 0.00000 0.50031 0.49972 1.00000
  Se1 Se 0.50000 0.50027 0.99981 1.00000
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