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PbSe3

Alexandria ALEX

Alex-ID: agm005489835 · Space group: Cmcm (#63)

Basic Information

Formula
PbSe3
Alex-ID
agm005489835
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
236.49
ų
Cell a
8.7714
Å
Cell b
8.7714
Å
Cell c
3.9099
Å
α angle
90.00
°
β angle
90.00
°
γ angle
128.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PbSe3
Pb
2.00 · 25.0%
Se
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1760
eV/atom
Formation energy
-0.1061
eV/atom
Corrected total energy
-29.2091
eV
Raw total energy
-29.2091
eV

Electronic Structure

Indirect band gap
0.1314
eV
Direct band gap
0.1678
eV
DOS at Fermi level
0.3652
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1206_spg63

Decomposition

PbSe Se

Computed at

2023-03-19 03:58:48.828555

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: agm005489835).

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 agm005489835
data_agm005489835
_cell_length_a     8.77136
_cell_length_b     8.77136
_cell_length_c     3.90995
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  128.17333
_cell_volume       236.48674
_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 0.72020 0.27980 0.25000 1.00000
  Pb2 Pb 0.27980 0.72020 0.75000 1.00000
  Se1 Se 0.12075 0.87925 0.25000 1.00000
  Se2 Se 0.87925 0.12075 0.75000 1.00000
  Se3 Se 0.12013 0.36438 0.25000 1.00000
  Se4 Se 0.87987 0.63562 0.75000 1.00000
  Se5 Se 0.36438 0.12013 0.75000 1.00000
  Se6 Se 0.63562 0.87987 0.25000 1.00000
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