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Pb6SeS5

Alexandria ALEX

Alex-ID: agm026857086 · Space group: C2/m (#12)

Basic Information

Formula
Pb6SeS5
Alex-ID
agm026857086
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
329.81
ų
Cell a
9.5422
Å
Cell b
9.5422
Å
Cell c
8.5382
Å
α angle
77.06
°
β angle
77.06
°
γ angle
25.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pb6SeS5
Pb
6.00 · 50.0%
Se
1.00 · 8.3%
S
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-0.8155
eV/atom
Corrected total energy
-56.1636
eV
Raw total energy
-52.8463
eV

Electronic Structure

Indirect band gap
0.4308
eV
Direct band gap
0.4337
eV
DOS at Fermi level
0.0630
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

PbSe PbS

Computed at

2024-11-03 03:19:34.118983

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: agm026857086).

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 agm026857086
data_agm026857086
_cell_length_a     9.54219
_cell_length_b     9.54219
_cell_length_c     8.53821
_cell_angle_alpha  77.06487
_cell_angle_beta   77.06487
_cell_angle_gamma  25.84142
_cell_volume       329.81088
_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 0.33057 0.33057 0.58568 1.00000
  Pb2 Pb 0.66740 0.66740 0.91633 1.00000
  Pb3 Pb 0.66943 0.66943 0.41432 1.00000
  Pb4 Pb 0.99997 0.99997 0.24254 1.00000
  Pb5 Pb 0.00003 0.00003 0.75746 1.00000
  Pb6 Pb 0.33260 0.33260 0.08367 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.83426 0.83426 0.33187 1.00000
  S3 S 0.16574 0.16574 0.66813 1.00000
  S4 S 0.83222 0.83222 0.83352 1.00000
  S5 S 0.16778 0.16778 0.16648 1.00000
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