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PbS18

Alexandria ALEX

Alex-ID: agm067190835 · Space group: P-1 (#2)

Basic Information

Formula
PbS18
Alex-ID
agm067190835
Elements
2
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
646.99
ų
Cell a
7.3728
Å
Cell b
9.3147
Å
Cell c
10.2793
Å
α angle
74.35
°
β angle
79.55
°
γ angle
73.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PbS18
Pb
1.00 · 5.3%
S
18.00 · 94.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5879
eV/atom
Corrected total energy
-89.1729
eV
Raw total energy
-77.2307
eV

Electronic Structure

Indirect band gap
0.7970
eV
Direct band gap
0.8020
eV
DOS at Fermi level
-0.1911
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB18_21_spg2

Decomposition

PbS18

Computed at

2024-12-27 18:26:50.782754

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: agm067190835).

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 agm067190835
data_agm067190835
_cell_length_a     7.37277
_cell_length_b     9.31469
_cell_length_c     10.27931
_cell_angle_alpha  74.34897
_cell_angle_beta   79.55085
_cell_angle_gamma  73.31270
_cell_volume       646.98639
_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
  S1 S 0.26274 0.90140 0.59623 1.00000
  S2 S 0.39185 0.20072 0.95718 1.00000
  S3 S 0.86887 0.60506 0.63941 1.00000
  S4 S 0.73726 0.09860 0.40377 1.00000
  S5 S 0.60815 0.79928 0.04282 1.00000
  S6 S 0.13113 0.39494 0.36059 1.00000
  S7 S 0.17658 0.24176 0.84396 1.00000
  S8 S 0.60388 0.61474 0.74736 1.00000
  S9 S 0.53310 0.15231 0.27436 1.00000
  S10 S 0.82342 0.75824 0.15604 1.00000
  S11 S 0.39612 0.38526 0.25264 1.00000
  S12 S 0.46690 0.84769 0.72564 1.00000
  S13 S 0.98046 0.13395 0.27708 1.00000
  S14 S 0.96409 0.36990 0.23168 1.00000
  S15 S 0.36492 0.90162 0.13798 1.00000
  S16 S 0.01954 0.86605 0.72292 1.00000
  S17 S 0.03591 0.63010 0.76832 1.00000
  S18 S 0.63508 0.09838 0.86202 1.00000
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