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Pb3Se2

Alexandria ALEX

Alex-ID: agm005507530 · Space group: Fdd2 (#43)

Basic Information

Formula
Pb3Se2
Alex-ID
agm005507530
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
298.19
ų
Cell a
9.2255
Å
Cell b
8.5326
Å
Cell c
6.3934
Å
α angle
74.82
°
β angle
63.20
°
γ angle
41.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pb3Se2
Pb
6.00 · 60.0%
Se
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1785
eV/atom
Formation energy
-0.2729
eV/atom
Corrected total energy
-38.9410
eV
Raw total energy
-38.9410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1282
eV
DOS at Fermi level
3.2975
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_938_spg43

Decomposition

PbSe Pb

Computed at

2023-03-20 13:39:52.710252

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: agm005507530).

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 agm005507530
data_agm005507530
_cell_length_a     9.22552
_cell_length_b     8.53260
_cell_length_c     6.39342
_cell_angle_alpha  74.81921
_cell_angle_beta   63.20385
_cell_angle_gamma  41.97693
_cell_volume       298.18782
_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 0.66762 0.53034 0.17579 1.00000
  Pb2 Pb 0.62624 0.17579 0.53034 1.00000
  Pb3 Pb 0.71966 0.58238 0.62376 1.00000
  Pb4 Pb 0.07421 0.62376 0.58238 1.00000
  Pb5 Pb 0.06753 0.93247 0.93247 1.00000
  Pb6 Pb 0.31753 0.18247 0.18247 1.00000
  Se1 Se 0.15927 0.93423 0.42717 1.00000
  Se2 Se 0.47933 0.42717 0.93423 1.00000
  Se3 Se 0.31577 0.09073 0.77067 1.00000
  Se4 Se 0.82283 0.77067 0.09073 1.00000
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