Navigation

HEAS Data Platform · Materials Science Database

Pd(PbCl3)2

Alexandria ALEX

Alex-ID: agm005708359 · Space group: P2_1/c (#14)

Basic Information

Formula
Pd(PbCl3)2
Alex-ID
agm005708359
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
508.69
ų
Cell a
6.4235
Å
Cell b
9.1535
Å
Cell c
8.6541
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd(PbCl3)2
Pd
2.00 · 11.1%
Pb
4.00 · 22.2%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0244
eV/atom
Formation energy
-1.3043
eV/atom
Corrected total energy
-63.7422
eV
Raw total energy
-63.7422
eV

Electronic Structure

Indirect band gap
1.4462
eV
Direct band gap
1.4661
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0890
μB

Additional Information

Prototype ID

AB2C6_647_spg14

Decomposition

PbCl2 PdCl2

Computed at

2023-07-06 19:42:42.688394

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: agm005708359).

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 agm005708359
data_agm005708359
_cell_length_a     6.42354
_cell_length_b     9.15350
_cell_length_c     8.65414
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  91.41130
_cell_volume       508.69087
_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
  Pd1 Pd 0.50000 0.00000 0.50000 1.00000
  Pd2 Pd 0.00000 0.50000 0.00000 1.00000
  Pb1 Pb 0.03105 0.28686 0.60820 1.00000
  Pb2 Pb 0.46895 0.21314 0.10820 1.00000
  Pb3 Pb 0.53105 0.78686 0.89180 1.00000
  Pb4 Pb 0.96895 0.71314 0.39180 1.00000
  Cl1 Cl 0.13402 0.73384 0.04969 1.00000
  Cl2 Cl 0.18041 0.45000 0.35881 1.00000
  Cl3 Cl 0.20203 0.05393 0.35790 1.00000
  Cl4 Cl 0.29797 0.44607 0.85790 1.00000
  Cl5 Cl 0.31959 0.05000 0.85881 1.00000
  Cl6 Cl 0.36598 0.76616 0.54969 1.00000
  Cl7 Cl 0.86598 0.26616 0.95031 1.00000
  Cl8 Cl 0.81959 0.55000 0.64119 1.00000
  Cl9 Cl 0.79797 0.94607 0.64210 1.00000
  Cl10 Cl 0.70203 0.55393 0.14210 1.00000
  Cl11 Cl 0.68041 0.95000 0.14119 1.00000
  Cl12 Cl 0.63402 0.23384 0.45031 1.00000
Get direct link