Navigation

HEAS Data Platform · Materials Science Database

Pt2Pb3S2

Alexandria ALEX

Alex-ID: agm010054985 · Space group: C2/m (#12)

Basic Information

Formula
Pt2Pb3S2
Alex-ID
agm010054985
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
187.17
ų
Cell a
5.6496
Å
Cell b
5.6496
Å
Cell c
9.8227
Å
α angle
61.25
°
β angle
61.25
°
γ angle
44.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt2Pb3S2
Pt
2.00 · 28.6%
Pb
3.00 · 42.9%
S
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2561
eV/atom
Formation energy
-0.3134
eV/atom
Corrected total energy
-33.7498
eV
Raw total energy
-32.4228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
3.8066
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

PtPb PbS PtS

Computed at

2024-04-06 15:06:33

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: agm010054985).

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 agm010054985
data_agm010054985
_cell_length_a     5.64955
_cell_length_b     5.64955
_cell_length_c     9.82267
_cell_angle_alpha  61.25360
_cell_angle_beta   61.25360
_cell_angle_gamma  44.31268
_cell_volume       187.16965
_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 0.73895 0.73895 0.29737 1.00000
  Pt2 Pt 0.26105 0.26105 0.70263 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
  Pb2 Pb 0.58812 0.58812 0.63180 1.00000
  Pb3 Pb 0.41188 0.41188 0.36820 1.00000
  S1 S 0.81708 0.81708 0.74837 1.00000
  S2 S 0.18292 0.18292 0.25163 1.00000
Get direct link