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Pt4PbCl

Alexandria ALEX

Alex-ID: agm005483442 · Space group: F-43m (#216)

Basic Information

Formula
Pt4PbCl
Alex-ID
agm005483442
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
114.48
ų
Cell a
5.4502
Å
Cell b
5.4502
Å
Cell c
5.4502
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt4PbCl
Pt
4.00 · 66.7%
Pb
1.00 · 16.7%
Cl
1.00 · 16.7%

Energy & Stability

Energy above hull
0.4891
eV/atom
Formation energy
0.0633
eV/atom
Corrected total energy
-28.9346
eV
Raw total energy
-28.9346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8803
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

PtPb PbCl2 Pt

Computed at

2023-03-20 13:49:56.082522

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: agm005483442).

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 agm005483442
data_agm005483442
_cell_length_a     5.45024
_cell_length_b     5.45024
_cell_length_c     5.45024
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       114.48072
_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 0.87514 0.37495 0.37495 1.00000
  Pt2 Pt 0.37495 0.37495 0.87514 1.00000
  Pt3 Pt 0.37495 0.87514 0.37495 1.00000
  Pt4 Pt 0.37495 0.37495 0.37495 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.75000 0.75000 0.75000 1.00000
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