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P6Pb4Se

Alexandria ALEX

Alex-ID: agm005508452 · Space group: Imm2 (#44)

Basic Information

Formula
P6Pb4Se
Alex-ID
agm005508452
Elements
3
Sites
11
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
278.79
ų
Cell a
9.1861
Å
Cell b
9.1861
Å
Cell c
9.1861
Å
α angle
158.49
°
β angle
95.27
°
γ angle
88.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P6Pb4Se
P
6.00 · 54.5%
Pb
4.00 · 36.4%
Se
1.00 · 9.1%

Energy & Stability

Energy above hull
0.2711
eV/atom
Formation energy
0.1652
eV/atom
Corrected total energy
-48.9659
eV
Raw total energy
-48.9659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0731
eV
DOS at Fermi level
2.7445
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_119_spg44

Decomposition

P7Pb PbSe Pb

Computed at

2023-03-15 11:05:03.902537

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: agm005508452).

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 agm005508452
data_agm005508452
_cell_length_a     9.18611
_cell_length_b     9.18611
_cell_length_c     9.18611
_cell_angle_alpha  158.48662
_cell_angle_beta   95.26607
_cell_angle_gamma  88.73292
_cell_volume       278.78676
_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 0.60607 0.91784 0.68824 1.00000
  P2 P 0.77040 0.08216 0.68824 1.00000
  P3 P 0.20601 0.67944 0.52657 1.00000
  P4 P 0.84713 0.32056 0.52657 1.00000
  P5 P 0.69344 0.73080 0.96264 1.00000
  P6 P 0.23184 0.26920 0.96264 1.00000
  Pb1 Pb 0.89689 0.00000 0.89689 1.00000
  Pb2 Pb 0.49119 0.50000 0.99119 1.00000
  Pb3 Pb 0.99905 0.75864 0.24041 1.00000
  Pb4 Pb 0.48177 0.24136 0.24041 1.00000
  Se1 Se 0.29552 0.00000 0.29552 1.00000
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