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P2Pb2Se5

Alexandria ALEX

Alex-ID: agm005503131 · Space group: P-3m1 (#164)

Basic Information

Formula
P2Pb2Se5
Alex-ID
agm005503131
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
225.51
ų
Cell a
3.9285
Å
Cell b
3.9285
Å
Cell c
16.8729
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P2Pb2Se5
P
2.00 · 22.2%
Pb
2.00 · 22.2%
Se
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2199
eV/atom
Formation energy
-0.1074
eV/atom
Corrected total energy
-36.6558
eV
Raw total energy
-36.6558
eV

Electronic Structure

Indirect band gap
0.3617
eV
Direct band gap
0.5334
eV
DOS at Fermi level
0.1076
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_10_spg164

Decomposition

PPbSe3 PbSe P

Computed at

2023-03-19 14:27:37.216833

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: agm005503131).

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 agm005503131
data_agm005503131
_cell_length_a     3.92846
_cell_length_b     3.92846
_cell_length_c     16.87292
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       225.51027
_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 0.33329 1.00000
  P2 P 0.00000 0.00000 0.66671 1.00000
  Pb1 Pb 0.33333 0.66667 0.11916 1.00000
  Pb2 Pb 0.66667 0.33333 0.88084 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.66667 0.33333 0.23947 1.00000
  Se3 Se 0.33333 0.66667 0.76053 1.00000
  Se4 Se 0.33333 0.66667 0.40784 1.00000
  Se5 Se 0.66667 0.33333 0.59216 1.00000
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