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PbS5

Alexandria ALEX

Alex-ID: agm005545978 · Space group: Cm (#8)

Basic Information

Formula
PbS5
Alex-ID
agm005545978
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
171.00
ų
Cell a
5.0695
Å
Cell b
5.3420
Å
Cell c
7.5288
Å
α angle
74.50
°
β angle
90.00
°
γ angle
118.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PbS5
Pb
1.00 · 16.7%
S
5.00 · 83.3%

Energy & Stability

Energy above hull
0.2026
eV/atom
Formation energy
-0.4705
eV/atom
Corrected total energy
-27.1688
eV
Raw total energy
-23.8515
eV

Electronic Structure

Indirect band gap
0.1135
eV
Direct band gap
0.4339
eV
DOS at Fermi level
0.1626
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_711_spg8

Decomposition

PbS13 PbS

Computed at

2023-05-29 07:03:19.697158

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: agm005545978).

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 agm005545978
data_agm005545978
_cell_length_a     5.06949
_cell_length_b     5.34201
_cell_length_c     7.52875
_cell_angle_alpha  74.50057
_cell_angle_beta   90.00026
_cell_angle_gamma  118.32879
_cell_volume       171.00037
_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 0.30118 0.60236 0.06583 1.00000
  S1 S 0.98882 0.97762 0.05397 1.00000
  S2 S 0.59112 0.18224 0.65465 1.00000
  S3 S 0.36455 0.72911 0.69271 1.00000
  S4 S 0.90858 0.81715 0.34290 1.00000
  S5 S 0.67906 0.35814 0.35655 1.00000
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