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P3(PbSe)2

Alexandria ALEX

Alex-ID: agm005487366 · Space group: R-3m (#166)

Basic Information

Formula
P3(PbSe)2
Alex-ID
agm005487366
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
165.37
ų
Cell a
6.1959
Å
Cell b
6.1959
Å
Cell c
6.1959
Å
α angle
59.26
°
β angle
59.26
°
γ angle
59.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P3(PbSe)2
P
3.00 · 42.9%
Pb
2.00 · 28.6%
Se
2.00 · 28.6%

Energy & Stability

Energy above hull
0.6102
eV/atom
Formation energy
0.2877
eV/atom
Corrected total energy
-28.6133
eV
Raw total energy
-28.6133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5522
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_1_spg166

Decomposition

PbSe P

Computed at

2023-03-18 00:48:09.113440

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: agm005487366).

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 agm005487366
data_agm005487366
_cell_length_a     6.19590
_cell_length_b     6.19590
_cell_length_c     6.19590
_cell_angle_alpha  59.26385
_cell_angle_beta   59.26385
_cell_angle_gamma  59.26385
_cell_volume       165.36902
_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 0.50000 0.00000 0.00000 1.00000
  P2 P 0.00000 0.00000 0.50000 1.00000
  P3 P 0.00000 0.50000 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.29172 0.29172 0.29172 1.00000
  Se2 Se 0.70828 0.70828 0.70828 1.00000
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