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Zn(PbS3)2

Alexandria ALEX

Alex-ID: agm097587481 · Space group: P1 (#1)

Basic Information

Formula
Zn(PbS3)2
Alex-ID
agm097587481
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
228.34
ų
Cell a
4.1053
Å
Cell b
6.5471
Å
Cell c
8.5303
Å
α angle
85.41
°
β angle
92.34
°
γ angle
90.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(PbS3)2
Zn
1.00 · 11.1%
Pb
2.00 · 22.2%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0659
eV/atom
Formation energy
-0.7651
eV/atom
Corrected total energy
-40.3451
eV
Raw total energy
-36.3643
eV

Electronic Structure

Indirect band gap
1.5475
eV
Direct band gap
1.5552
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3921_spg2

Decomposition

PbS13 PbS ZnS

Computed at

2025-04-07 07:16:44

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: agm097587481).

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 agm097587481
data_agm097587481
_cell_length_a     4.10526
_cell_length_b     6.54708
_cell_length_c     8.53032
_cell_angle_alpha  85.41186
_cell_angle_beta   92.33912
_cell_angle_gamma  90.49271
_cell_volume       228.34462
_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
  Zn1 Zn 0.54872 0.54001 0.28983 1.00000
  Pb1 Pb 0.99076 0.03706 0.04571 1.00000
  Pb2 Pb 0.96955 0.06607 0.49334 1.00000
  S1 S 0.57111 0.67792 0.87266 1.00000
  S2 S 0.52438 0.40056 0.56000 1.00000
  S3 S 0.03793 0.38110 0.22299 1.00000
  S4 S 0.84669 0.52614 0.72575 1.00000
  S5 S 0.51497 0.89515 0.26807 1.00000
  S6 S 0.49589 0.97599 0.77165 1.00000
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