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PbS4I

Alexandria ALEX

Alex-ID: agm005863151 · Space group: P-1 (#2)

Basic Information

Formula
PbS4I
Alex-ID
agm005863151
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
421.47
ų
Cell a
4.5643
Å
Cell b
19.5484
Å
Cell c
13.2920
Å
α angle
28.66
°
β angle
48.01
°
γ angle
56.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PbS4I
Pb
2.00 · 16.7%
S
8.00 · 66.7%
I
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1611
eV/atom
Formation energy
-0.4817
eV/atom
Corrected total energy
-49.3165
eV
Raw total energy
-44.0088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0704
eV
DOS at Fermi level
5.6133
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_3576_spg2

Decomposition

PbS13 PbS PbI2

Computed at

2023-07-31 15:21:34.005986

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: agm005863151).

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 agm005863151
data_agm005863151
_cell_length_a     4.56428
_cell_length_b     19.54845
_cell_length_c     13.29200
_cell_angle_alpha  28.66190
_cell_angle_beta   48.01375
_cell_angle_gamma  56.04913
_cell_volume       421.46896
_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 0.82709 0.91612 0.30060 1.00000
  Pb2 Pb 0.17291 0.08388 0.69940 1.00000
  S1 S 0.21959 0.49506 0.56859 1.00000
  S2 S 0.19122 0.80090 0.17600 1.00000
  S3 S 0.80865 0.92686 0.66771 1.00000
  S4 S 0.77392 0.83170 0.98927 1.00000
  S5 S 0.78041 0.50494 0.43141 1.00000
  S6 S 0.19135 0.07314 0.33229 1.00000
  S7 S 0.80878 0.19910 0.82400 1.00000
  S8 S 0.22608 0.16830 0.01073 1.00000
  I1 I 0.83995 0.30289 0.34500 1.00000
  I2 I 0.16005 0.69711 0.65500 1.00000
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