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PbS7

Alexandria ALEX

Alex-ID: agm055320573 · Space group: P1 (#1)

Basic Information

Formula
PbS7
Alex-ID
agm055320573
Elements
2
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
242.03
ų
Cell a
5.4354
Å
Cell b
5.3703
Å
Cell c
9.1518
Å
α angle
102.39
°
β angle
106.74
°
γ angle
99.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PbS7
Pb
1.00 · 12.5%
S
7.00 · 87.5%

Energy & Stability

Energy above hull
0.0481
eV/atom
Formation energy
-0.6004
eV/atom
Corrected total energy
-37.4039
eV
Raw total energy
-32.7597
eV

Electronic Structure

Indirect band gap
1.0294
eV
Direct band gap
1.1447
eV
DOS at Fermi level
-0.0019
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7_198_spg1

Decomposition

PbS13 PbS

Computed at

2025-02-04 11:30:03

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: agm055320573).

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 agm055320573
data_agm055320573
_cell_length_a     5.43538
_cell_length_b     5.37027
_cell_length_c     9.15177
_cell_angle_alpha  102.39236
_cell_angle_beta   106.74459
_cell_angle_gamma  99.80297
_cell_volume       242.03354
_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 0.09354 0.21904 0.14413 1.00000
  S1 S 0.54652 0.12028 0.00160 1.00000
  S2 S 0.00823 0.65169 0.88674 1.00000
  S3 S 0.85919 0.93361 0.58468 1.00000
  S4 S 0.07115 0.79626 0.27694 1.00000
  S5 S 0.41207 0.71487 0.94867 1.00000
  S6 S 0.81930 0.58120 0.64146 1.00000
  S7 S 0.19001 0.98305 0.51577 1.00000
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