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Pb4S7

Alexandria ALEX

Alex-ID: agm009978151 · Space group: P1 (#1)

Basic Information

Formula
Pb4S7
Alex-ID
agm009978151
Elements
2
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
328.55
ų
Cell a
4.1331
Å
Cell b
8.7424
Å
Cell c
9.4139
Å
α angle
98.64
°
β angle
102.21
°
γ angle
89.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pb4S7
Pb
4.00 · 36.4%
S
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1408
eV/atom
Formation energy
-0.6487
eV/atom
Corrected total energy
-50.8614
eV
Raw total energy
-46.2171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0869
eV
DOS at Fermi level
6.6633
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B7_9_spg187

Decomposition

PbS13 PbS

Computed at

2024-04-06 15:06:37

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: agm009978151).

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 agm009978151
data_agm009978151
_cell_length_a     4.13311
_cell_length_b     8.74242
_cell_length_c     9.41393
_cell_angle_alpha  98.63587
_cell_angle_beta   102.20731
_cell_angle_gamma  89.81561
_cell_volume       328.55289
_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 0.84706 0.47659 0.72147 1.00000
  Pb2 Pb 0.18596 0.66633 0.40827 1.00000
  Pb3 Pb 0.51909 0.79086 0.06397 1.00000
  Pb4 Pb 0.55630 0.33231 0.11474 1.00000
  S1 S 0.94561 0.03747 0.80820 1.00000
  S2 S 0.01649 0.04507 0.03366 1.00000
  S3 S 0.02404 0.54520 0.06176 1.00000
  S4 S 0.68138 0.43082 0.40473 1.00000
  S5 S 0.25892 0.18125 0.75796 1.00000
  S6 S 0.32950 0.68289 0.71567 1.00000
  S7 S 0.66259 0.87207 0.35793 1.00000
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