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Pb5Se3

Alexandria ALEX

Alex-ID: agm005489775 · Space group: Cmmm (#65)

Basic Information

Formula
Pb5Se3
Alex-ID
agm005489775
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
224.99
ų
Cell a
6.6383
Å
Cell b
6.6383
Å
Cell c
5.1808
Å
α angle
90.00
°
β angle
90.00
°
γ angle
99.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pb5Se3
Pb
5.00 · 62.5%
Se
3.00 · 37.5%

Energy & Stability

Energy above hull
0.2315
eV/atom
Formation energy
-0.1917
eV/atom
Corrected total energy
-30.5467
eV
Raw total energy
-30.5467
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0314
eV
DOS at Fermi level
1.9061
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_153_spg65

Decomposition

PbSe Pb

Computed at

2023-03-19 04:05:28.325914

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: agm005489775).

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 agm005489775
data_agm005489775
_cell_length_a     6.63830
_cell_length_b     6.63830
_cell_length_c     5.18082
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  99.77159
_cell_volume       224.99115
_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 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.00000 0.50000 0.00000 1.00000
  Pb3 Pb 0.50000 0.00000 0.00000 1.00000
  Pb4 Pb 0.29348 0.29348 0.50000 1.00000
  Pb5 Pb 0.70652 0.70652 0.50000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.79451 0.20549 0.50000 1.00000
  Se3 Se 0.20549 0.79451 0.50000 1.00000
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