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Pt2PbCl8

Alexandria ALEX

Alex-ID: agm005996071 · Space group: C2/m (#12)

Basic Information

Formula
Pt2PbCl8
Alex-ID
agm005996071
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.58
ų
Cell a
5.5132
Å
Cell b
8.7566
Å
Cell c
7.4885
Å
α angle
125.68
°
β angle
91.31
°
γ angle
89.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt2PbCl8
Pt
2.00 · 18.2%
Pb
1.00 · 9.1%
Cl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1053
eV/atom
Formation energy
-0.9460
eV/atom
Corrected total energy
-36.3213
eV
Raw total energy
-36.3213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0183
eV
DOS at Fermi level
8.8345
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_545_spg12

Decomposition

PtPbCl6 PtCl2

Computed at

2023-09-26 01:46:50

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: agm005996071).

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 agm005996071
data_agm005996071
_cell_length_a     5.51325
_cell_length_b     8.75658
_cell_length_c     7.48849
_cell_angle_alpha  125.67539
_cell_angle_beta   91.30657
_cell_angle_gamma  89.83934
_cell_volume       293.57665
_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 0.24582 0.39624 0.79291 1.00000
  Pt2 Pt 0.75418 0.60376 0.20707 1.00000
  Pb1 Pb 0.00000 0.00000 0.99999 1.00000
  Cl1 Cl 0.24408 0.58930 0.17712 1.00000
  Cl2 Cl 0.75592 0.41070 0.82284 1.00000
  Cl3 Cl 0.73311 0.87605 0.21980 1.00000
  Cl4 Cl 0.28257 0.20532 0.41406 1.00000
  Cl5 Cl 0.26312 0.65294 0.77467 1.00000
  Cl6 Cl 0.26689 0.12395 0.78019 1.00000
  Cl7 Cl 0.71744 0.79467 0.58592 1.00000
  Cl8 Cl 0.73688 0.34706 0.22533 1.00000
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