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Pb3Se4

Alexandria ALEX

Alex-ID: agm005486527 · Space group: I4/mmm (#139)

Basic Information

Formula
Pb3Se4
Alex-ID
agm005486527
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
216.95
ų
Cell a
12.1468
Å
Cell b
12.1468
Å
Cell c
12.1468
Å
α angle
159.63
°
β angle
159.63
°
γ angle
28.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pb3Se4
Pb
3.00 · 42.9%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1139
eV/atom
Formation energy
-0.3697
eV/atom
Corrected total energy
-27.6752
eV
Raw total energy
-27.6752
eV

Electronic Structure

Indirect band gap
0.1335
eV
Direct band gap
0.5008
eV
DOS at Fermi level
0.1907
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_125_spg139

Decomposition

PbSe Se

Computed at

2023-03-18 02:10:51.117808

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: agm005486527).

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 agm005486527
data_agm005486527
_cell_length_a     12.14677
_cell_length_b     12.14677
_cell_length_c     12.14677
_cell_angle_alpha  159.63378
_cell_angle_beta   159.63378
_cell_angle_gamma  28.95803
_cell_volume       216.95165
_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 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.68639 0.68639 0.00000 1.00000
  Pb3 Pb 0.31361 0.31361 0.00000 1.00000
  Se1 Se 0.80773 0.80773 0.00000 1.00000
  Se2 Se 0.19227 0.19227 0.00000 1.00000
  Se3 Se 0.55320 0.55320 0.00000 1.00000
  Se4 Se 0.44680 0.44680 0.00000 1.00000
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