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PbS11

Alexandria ALEX

Alex-ID: agm067529587 · Space group: P1 (#1)

Basic Information

Formula
PbS11
Alex-ID
agm067529587
Elements
2
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
387.53
ų
Cell a
5.7630
Å
Cell b
7.3934
Å
Cell c
9.9988
Å
α angle
98.50
°
β angle
111.11
°
γ angle
78.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PbS11
Pb
1.00 · 8.3%
S
11.00 · 91.7%

Energy & Stability

Energy above hull
0.0510
eV/atom
Formation energy
-0.5728
eV/atom
Corrected total energy
-55.9843
eV
Raw total energy
-48.6862
eV

Electronic Structure

Indirect band gap
0.8936
eV
Direct band gap
0.8962
eV
DOS at Fermi level
-0.0517
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB11_93_spg1

Decomposition

PbS13 PbS

Computed at

2024-09-22 01:04:15.881052

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: agm067529587).

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 agm067529587
data_agm067529587
_cell_length_a     5.76296
_cell_length_b     7.39341
_cell_length_c     9.99876
_cell_angle_alpha  98.50236
_cell_angle_beta   111.11442
_cell_angle_gamma  78.02662
_cell_volume       387.52844
_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 0.82255 0.41807 0.22795 1.00000
  S1 S 0.46084 0.10796 0.37633 1.00000
  S2 S 0.40714 0.65914 0.73119 1.00000
  S3 S 0.24536 0.22220 0.98029 1.00000
  S4 S 0.68795 0.84158 0.14455 1.00000
  S5 S 0.83732 0.57547 0.57689 1.00000
  S6 S 0.13460 0.15935 0.41705 1.00000
  S7 S 0.37676 0.91996 0.18766 1.00000
  S8 S 0.60547 0.14524 0.99479 1.00000
  S9 S 0.20259 0.44980 0.11793 1.00000
  S10 S 0.65372 0.78555 0.70422 1.00000
  S11 S 0.06573 0.71569 0.54115 1.00000
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