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Pb2Se

Alexandria ALEX

Alex-ID: agm005443501 · Space group: C2/m (#12)

Basic Information

Formula
Pb2Se
Alex-ID
agm005443501
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
178.71
ų
Cell a
6.2063
Å
Cell b
6.2063
Å
Cell c
7.9393
Å
α angle
75.68
°
β angle
75.68
°
γ angle
37.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pb2Se
Pb
4.00 · 66.7%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1731
eV/atom
Formation energy
-0.2030
eV/atom
Corrected total energy
-23.0327
eV
Raw total energy
-23.0327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2062
eV
DOS at Fermi level
2.6671
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

PbSe Pb

Computed at

2023-03-21 22:14:08.551144

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: agm005443501).

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 agm005443501
data_agm005443501
_cell_length_a     6.20629
_cell_length_b     6.20629
_cell_length_c     7.93929
_cell_angle_alpha  75.68368
_cell_angle_beta   75.68368
_cell_angle_gamma  37.25384
_cell_volume       178.70521
_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 0.06280 0.06280 0.97996 1.00000
  Pb2 Pb 0.65966 0.65966 0.57474 1.00000
  Pb3 Pb 0.36134 0.36134 0.27757 1.00000
  Pb4 Pb 0.36108 0.36108 0.77814 1.00000
  Se1 Se 0.98421 0.98421 0.48413 1.00000
  Se2 Se 0.73758 0.73758 0.07212 1.00000
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