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PtPbS

Alexandria ALEX

Alex-ID: agm005653496 · Space group: P2_1/c (#14)

Basic Information

Formula
PtPbS
Alex-ID
agm005653496
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
262.33
ų
Cell a
6.3079
Å
Cell b
6.5759
Å
Cell c
6.5287
Å
α angle
104.38
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PtPbS
Pt
4.00 · 33.3%
Pb
4.00 · 33.3%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0905
eV/atom
Formation energy
-0.5143
eV/atom
Corrected total energy
-61.8664
eV
Raw total energy
-59.2125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1477
eV
DOS at Fermi level
2.6875
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_178_spg14

Decomposition

PtPb PbS PtS

Computed at

2023-06-19 12:53:23.047632

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: agm005653496).

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 agm005653496
data_agm005653496
_cell_length_a     6.30791
_cell_length_b     6.57594
_cell_length_c     6.52873
_cell_angle_alpha  104.38389
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       262.32528
_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 0.02290 0.26200 0.27785 1.00000
  Pt2 Pt 0.47710 0.76200 0.27785 1.00000
  Pt3 Pt 0.97710 0.73800 0.72215 1.00000
  Pt4 Pt 0.52290 0.23800 0.72215 1.00000
  Pb1 Pb 0.62969 0.35669 0.15078 1.00000
  Pb2 Pb 0.37031 0.64331 0.84922 1.00000
  Pb3 Pb 0.87031 0.85669 0.15078 1.00000
  Pb4 Pb 0.12969 0.14331 0.84922 1.00000
  S1 S 0.62918 0.86003 0.64507 1.00000
  S2 S 0.37082 0.13997 0.35493 1.00000
  S3 S 0.12918 0.63997 0.35493 1.00000
  S4 S 0.87082 0.36003 0.64507 1.00000
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