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Pb3Se2S

Alexandria ALEX

Alex-ID: agm005644792 · Space group: Immm (#71)

Basic Information

Formula
Pb3Se2S
Alex-ID
agm005644792
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
173.63
ų
Cell a
4.3336
Å
Cell b
6.1445
Å
Cell c
7.5267
Å
α angle
114.09
°
β angle
106.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pb3Se2S
Pb
3.00 · 50.0%
Se
2.00 · 33.3%
S
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-0.6606
eV/atom
Corrected total energy
-26.1973
eV
Raw total energy
-25.5338
eV

Electronic Structure

Indirect band gap
0.7976
eV
Direct band gap
0.7976
eV
DOS at Fermi level
-0.0157
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

PbSe PbS

Computed at

2023-08-25 04:39:36.094412

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: agm005644792).

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 agm005644792
data_agm005644792
_cell_length_a     4.33363
_cell_length_b     6.14449
_cell_length_c     7.52668
_cell_angle_alpha  114.09058
_cell_angle_beta   106.73135
_cell_angle_gamma  90.00000
_cell_volume       173.62801
_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 0.83970 0.33970 0.17941 1.00000
  Pb2 Pb 0.16030 0.66030 0.82059 1.00000
  Pb3 Pb 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.83166 0.83166 0.16332 1.00000
  Se2 Se 0.16834 0.16834 0.83668 1.00000
  S1 S 0.50000 0.50000 0.50000 1.00000
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