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PbS9

Alexandria ALEX

Alex-ID: agm049997331 · Space group: P-1 (#2)

Basic Information

Formula
PbS9
Alex-ID
agm049997331
Elements
2
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
587.02
ų
Cell a
7.3249
Å
Cell b
7.2726
Å
Cell c
12.0104
Å
α angle
98.69
°
β angle
111.46
°
γ angle
82.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PbS9
Pb
2.00 · 10.0%
S
18.00 · 90.0%

Energy & Stability

Energy above hull
0.0814
eV/atom
Formation energy
-0.5523
eV/atom
Corrected total energy
-92.7568
eV
Raw total energy
-80.8145
eV

Electronic Structure

Indirect band gap
0.4380
eV
Direct band gap
0.4574
eV
DOS at Fermi level
-0.0844
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB9_119_spg2

Decomposition

PbS13 PbS

Computed at

2024-11-13 23:29:36.700005

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: agm049997331).

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 agm049997331
data_agm049997331
_cell_length_a     7.32492
_cell_length_b     7.27258
_cell_length_c     12.01040
_cell_angle_alpha  98.68965
_cell_angle_beta   111.46123
_cell_angle_gamma  82.94607
_cell_volume       587.02329
_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 0.50000 0.50000 0.00000 1.00000
  S1 S 0.60578 0.74822 0.62976 1.00000
  S2 S 0.15042 0.61482 0.21279 1.00000
  S3 S 0.83625 0.36245 0.28016 1.00000
  S4 S 0.16375 0.63755 0.71984 1.00000
  S5 S 0.84958 0.38518 0.78721 1.00000
  S6 S 0.39422 0.25178 0.37024 1.00000
  S7 S 0.70747 0.70162 0.80474 1.00000
  S8 S 0.65481 0.24759 0.81918 1.00000
  S9 S 0.21489 0.07066 0.39101 1.00000
  S10 S 0.98340 0.22604 0.42938 1.00000
  S11 S 0.71562 0.17444 0.13253 1.00000
  S12 S 0.88559 0.66617 0.08231 1.00000
  S13 S 0.11441 0.33383 0.91769 1.00000
  S14 S 0.28438 0.82556 0.86747 1.00000
  S15 S 0.01660 0.77396 0.57062 1.00000
  S16 S 0.78511 0.92934 0.60899 1.00000
  S17 S 0.34519 0.75241 0.18082 1.00000
  S18 S 0.29253 0.29838 0.19526 1.00000
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