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Pd2AuCl6

Alexandria ALEX

Alex-ID: agm003500569 · Space group: C2/m (#12)

Basic Information

Formula
Pd2AuCl6
Alex-ID
agm003500569
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
523.21
ų
Cell a
7.6877
Å
Cell b
8.3103
Å
Cell c
8.3103
Å
α angle
96.22
°
β angle
84.96
°
γ angle
84.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd2AuCl6
Pd
4.00 · 22.2%
Au
2.00 · 11.1%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0448
eV/atom
Formation energy
-0.7482
eV/atom
Corrected total energy
-55.8400
eV
Raw total energy
-55.8400
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0994
eV
DOS at Fermi level
6.7981
Total magnetisation
1.6333
μB

Additional Information

Prototype ID

AB2C6_884_spg12

Decomposition

AuCl2 PdCl2

Computed at

2022-04-21 15:22:50.234861

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: agm003500569).

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 agm003500569
data_agm003500569
_cell_length_a     7.68768
_cell_length_b     8.31034
_cell_length_c     8.31034
_cell_angle_alpha  96.22157
_cell_angle_beta   84.95834
_cell_angle_gamma  84.95834
_cell_volume       523.20642
_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 0.25032 0.74998 0.74994 1.00000
  Pd2 Pd 0.24968 0.25006 0.25002 1.00000
  Pd3 Pd 0.74968 0.25002 0.25006 1.00000
  Pd4 Pd 0.75032 0.74994 0.74998 1.00000
  Au1 Au 0.25000 0.25007 0.74993 1.00000
  Au2 Au 0.75000 0.74993 0.25007 1.00000
  Cl1 Cl 0.50033 0.85618 0.64387 1.00000
  Cl2 Cl 0.99967 0.35613 0.14382 1.00000
  Cl3 Cl 0.49967 0.14382 0.35613 1.00000
  Cl4 Cl 0.00033 0.64387 0.85618 1.00000
  Cl5 Cl 0.90612 0.71561 0.49249 1.00000
  Cl6 Cl 0.59388 0.50751 0.28439 1.00000
  Cl7 Cl 0.09388 0.28439 0.50751 1.00000
  Cl8 Cl 0.40612 0.49249 0.71561 1.00000
  Cl9 Cl 0.09438 0.00732 0.78405 1.00000
  Cl10 Cl 0.40562 0.21595 0.99268 1.00000
  Cl11 Cl 0.90562 0.99268 0.21595 1.00000
  Cl12 Cl 0.59438 0.78405 0.00732 1.00000
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