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Pb8Se5S3

Alexandria ALEX

Alex-ID: agm045786090 · Space group: R-3m (#166)

Basic Information

Formula
Pb8Se5S3
Alex-ID
agm045786090
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
460.95
ų
Cell a
8.6703
Å
Cell b
8.6703
Å
Cell c
8.6703
Å
α angle
60.01
°
β angle
60.01
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pb8Se5S3
Pb
8.00 · 50.0%
Se
5.00 · 31.3%
S
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-0.6738
eV/atom
Corrected total energy
-70.2822
eV
Raw total energy
-68.2918
eV

Electronic Structure

Indirect band gap
0.3918
eV
Direct band gap
0.3918
eV
DOS at Fermi level
0.1878
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C8_29_spg166

Decomposition

PbSe PbS

Computed at

2024-11-05 05:40:37.457469

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: agm045786090).

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 agm045786090
data_agm045786090
_cell_length_a     8.67029
_cell_length_b     8.67029
_cell_length_c     8.67029
_cell_angle_alpha  60.00679
_cell_angle_beta   60.00679
_cell_angle_gamma  60.00679
_cell_volume       460.94923
_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 0.74999 0.74999 0.24328 1.00000
  Pb2 Pb 0.74999 0.24328 0.74999 1.00000
  Pb3 Pb 0.75299 0.75299 0.75299 1.00000
  Pb4 Pb 0.24328 0.74999 0.74999 1.00000
  Pb5 Pb 0.75672 0.25001 0.25001 1.00000
  Pb6 Pb 0.24701 0.24701 0.24701 1.00000
  Pb7 Pb 0.25001 0.75672 0.25001 1.00000
  Pb8 Pb 0.25001 0.25001 0.75672 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
  Se2 Se 0.00000 0.00000 0.00000 1.00000
  Se3 Se 0.00000 0.50000 0.50000 1.00000
  Se4 Se 0.50000 0.00000 0.50000 1.00000
  Se5 Se 0.50000 0.50000 0.00000 1.00000
  S1 S 0.00000 0.50000 0.00000 1.00000
  S2 S 0.00000 0.00000 0.50000 1.00000
  S3 S 0.50000 0.00000 0.00000 1.00000
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