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Pd3PtCl8

Alexandria ALEX

Alex-ID: agm058546151 · Space group: C2/m (#12)

Basic Information

Formula
Pd3PtCl8
Alex-ID
agm058546151
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
367.66
ų
Cell a
9.2599
Å
Cell b
9.2599
Å
Cell c
6.8420
Å
α angle
111.11
°
β angle
68.89
°
γ angle
137.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd3PtCl8
Pd
3.00 · 25.0%
Pt
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0323
eV/atom
Formation energy
-0.8086
eV/atom
Corrected total energy
-41.4007
eV
Raw total energy
-41.4007
eV

Electronic Structure

Indirect band gap
0.5577
eV
Direct band gap
0.9034
eV
DOS at Fermi level
-0.6205
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_416_spg12

Decomposition

PtCl2 PdCl2

Computed at

2025-02-25 03:03:14

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: agm058546151).

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 agm058546151
data_agm058546151
_cell_length_a     9.25986
_cell_length_b     9.25986
_cell_length_c     6.84203
_cell_angle_alpha  111.11020
_cell_angle_beta   68.88980
_cell_angle_gamma  137.18766
_cell_volume       367.65894
_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 0.50000 0.50000 1.00000
  Pd2 Pd 0.00000 0.50000 0.00000 1.00000
  Pd3 Pd 0.50000 0.00000 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.75497 0.24503 0.23059 1.00000
  Cl2 Cl 0.24503 0.75497 0.76941 1.00000
  Cl3 Cl 0.28146 0.21730 0.68865 1.00000
  Cl4 Cl 0.78270 0.71854 0.68865 1.00000
  Cl5 Cl 0.30291 0.69709 0.14919 1.00000
  Cl6 Cl 0.69709 0.30291 0.85081 1.00000
  Cl7 Cl 0.21730 0.28146 0.31135 1.00000
  Cl8 Cl 0.71854 0.78270 0.31135 1.00000
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