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P(PbSe)2

Alexandria ALEX

Alex-ID: agm005506677 · Space group: Pbam (#55)

Basic Information

Formula
P(PbSe)2
Alex-ID
agm005506677
Elements
3
Sites
10
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
262.42
ų
Cell a
3.8736
Å
Cell b
5.9455
Å
Cell c
11.3946
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P(PbSe)2
P
2.00 · 20.0%
Pb
4.00 · 40.0%
Se
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3364
eV/atom
Formation energy
-0.1150
eV/atom
Corrected total energy
-40.7654
eV
Raw total energy
-40.7654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0263
eV
DOS at Fermi level
3.7453
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_375_spg55

Decomposition

PbSe P

Computed at

2023-03-20 12:32:06.935984

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: agm005506677).

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 agm005506677
data_agm005506677
_cell_length_a     3.87363
_cell_length_b     5.94545
_cell_length_c     11.39464
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       262.42417
_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
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.00000 0.50000 0.50000 1.00000
  Pb1 Pb 0.50000 0.73184 0.14039 1.00000
  Pb2 Pb 0.50000 0.26816 0.85961 1.00000
  Pb3 Pb 0.50000 0.23184 0.35961 1.00000
  Pb4 Pb 0.50000 0.76816 0.64039 1.00000
  Se1 Se 0.00000 0.82387 0.35348 1.00000
  Se2 Se 0.00000 0.17613 0.64652 1.00000
  Se3 Se 0.00000 0.32387 0.14652 1.00000
  Se4 Se 0.00000 0.67613 0.85348 1.00000
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