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PbS7

Alexandria ALEX

Alex-ID: agm038291365 · Space group: P1 (#1)

Basic Information

Formula
PbS7
Alex-ID
agm038291365
Elements
2
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
457.95
ų
Cell a
4.3820
Å
Cell b
4.5987
Å
Cell c
23.6026
Å
α angle
87.37
°
β angle
79.58
°
γ angle
78.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PbS7
Pb
2.00 · 12.5%
S
14.00 · 87.5%

Energy & Stability

Energy above hull
0.0500
eV/atom
Formation energy
-0.5985
eV/atom
Corrected total energy
-74.7770
eV
Raw total energy
-65.4885
eV

Electronic Structure

Indirect band gap
0.6157
eV
Direct band gap
0.8817
eV
DOS at Fermi level
-0.1424
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7_261_spg1

Decomposition

PbS13 PbS

Computed at

2025-01-08 02:10:14

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: agm038291365).

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 agm038291365
data_agm038291365
_cell_length_a     4.38202
_cell_length_b     4.59869
_cell_length_c     23.60263
_cell_angle_alpha  87.37126
_cell_angle_beta   79.58221
_cell_angle_gamma  78.23741
_cell_volume       457.94628
_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 0.89100 0.86778 0.49999 1.00000
  Pb2 Pb 0.11060 0.13148 0.99941 1.00000
  S1 S 0.47444 0.12986 0.86555 1.00000
  S2 S 0.61797 0.81019 0.12346 1.00000
  S3 S 0.78421 0.88198 0.36625 1.00000
  S4 S 0.14305 0.17913 0.62375 1.00000
  S5 S 0.49834 0.48808 0.50031 1.00000
  S6 S 0.50274 0.51053 0.99972 1.00000
  S7 S 0.22901 0.93020 0.81649 1.00000
  S8 S 0.86296 0.93445 0.18310 1.00000
  S9 S 0.12348 0.08798 0.31742 1.00000
  S10 S 0.78313 0.04927 0.68348 1.00000
  S11 S 0.53762 0.85477 0.63341 1.00000
  S12 S 0.36961 0.20407 0.37789 1.00000
  S13 S 0.20489 0.13361 0.13293 1.00000
  S14 S 0.86695 0.80659 0.87685 1.00000
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