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Pt2Pb2S3

Alexandria ALEX

Alex-ID: agm009989477 · Space group: C2/m (#12)

Basic Information

Formula
Pt2Pb2S3
Alex-ID
agm009989477
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
164.57
ų
Cell a
3.9942
Å
Cell b
3.9968
Å
Cell c
11.9126
Å
α angle
89.83
°
β angle
90.37
°
γ angle
120.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt2Pb2S3
Pt
2.00 · 28.6%
Pb
2.00 · 28.6%
S
3.00 · 42.9%

Energy & Stability

Energy above hull
0.2308
eV/atom
Formation energy
-0.4851
eV/atom
Corrected total energy
-35.3706
eV
Raw total energy
-33.3802
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
4.7126
Total magnetisation
-0.0010
μB

Additional Information

Prototype ID

A2B2C3_43_spg166

Decomposition

PtPb PbS PtS

Computed at

2024-04-19 22:47:18.690276

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: agm009989477).

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 agm009989477
data_agm009989477
_cell_length_a     3.99418
_cell_length_b     3.99676
_cell_length_c     11.91257
_cell_angle_alpha  89.83368
_cell_angle_beta   90.36872
_cell_angle_gamma  120.06970
_cell_volume       164.57242
_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
  Pt1 Pt 0.00803 0.00049 0.34137 1.00000
  Pt2 Pt 0.99197 0.99951 0.65863 1.00000
  Pb1 Pb 0.67055 0.33358 0.15882 1.00000
  Pb2 Pb 0.32945 0.66642 0.84118 1.00000
  S1 S 0.65880 0.33279 0.63674 1.00000
  S2 S 0.00000 0.00000 0.00000 1.00000
  S3 S 0.34120 0.66721 0.36326 1.00000
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