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PdCl2

Alexandria ALEX

Alex-ID: agm073310477 · Space group: P1 (#1)

Basic Information

Formula
PdCl2
Alex-ID
agm073310477
Elements
2
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
263.87
ų
Cell a
4.3921
Å
Cell b
9.5613
Å
Cell c
6.7311
Å
α angle
80.69
°
β angle
108.56
°
γ angle
89.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PdCl2
Pd
3.00 · 33.3%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0192
eV/atom
Formation energy
-0.8486
eV/atom
Corrected total energy
-30.7388
eV
Raw total energy
-30.7388
eV

Electronic Structure

Indirect band gap
0.9736
eV
Direct band gap
1.0625
eV
DOS at Fermi level
-0.0672
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_9034_spg1

Decomposition

PdCl2

Computed at

2025-02-06 11:23:41.546732

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: agm073310477).

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 agm073310477
data_agm073310477
_cell_length_a     4.39213
_cell_length_b     9.56132
_cell_length_c     6.73115
_cell_angle_alpha  80.68979
_cell_angle_beta   108.56328
_cell_angle_gamma  89.44208
_cell_volume       263.86813
_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 0.93841 0.00316 0.00088 1.00000
  Pd2 Pd 0.11806 0.66668 0.99914 1.00000
  Pd3 Pd 0.93050 0.33026 0.00009 1.00000
  Cl1 Cl 0.23926 0.45897 0.25005 1.00000
  Cl2 Cl 0.89160 0.13800 0.24985 1.00000
  Cl3 Cl 0.00087 0.87454 0.74870 1.00000
  Cl4 Cl 0.98620 0.51756 0.74751 1.00000
  Cl5 Cl 0.64223 0.19514 0.75313 1.00000
  Cl6 Cl 0.25287 0.81571 0.25067 1.00000
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