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PdPt

Alexandria ALEX

Alex-ID: agm078204569 · Space group: Fddd (#70)

Basic Information

Formula
PdPt
Alex-ID
agm078204569
Elements
2
Sites
12
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
185.82
ų
Cell a
9.2344
Å
Cell b
8.8380
Å
Cell c
4.8304
Å
α angle
79.08
°
β angle
70.01
°
γ angle
30.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PdPt
Pd
6.00 · 50.0%
Pt
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0301
eV/atom
Formation energy
-0.0082
eV/atom
Corrected total energy
-67.7841
eV
Raw total energy
-67.7841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
24.2494
Total magnetisation
0.0023
μB

Additional Information

Prototype ID

AB_11714_spg70

Decomposition

Pd3Pt2 Pd2Pt3

Computed at

2025-01-10 01:20:23

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: agm078204569).

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 agm078204569
data_agm078204569
_cell_length_a     9.23443
_cell_length_b     8.83805
_cell_length_c     4.83037
_cell_angle_alpha  79.08391
_cell_angle_beta   70.01100
_cell_angle_gamma  30.90509
_cell_volume       185.82032
_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 0.41844 0.41844 0.08156 1.00000
  Pd2 Pd 0.83156 0.83156 0.16844 1.00000
  Pd3 Pd 0.08156 0.08156 0.41844 1.00000
  Pd4 Pd 0.16844 0.16844 0.83156 1.00000
  Pd5 Pd 0.25000 0.25000 0.25000 1.00000
  Pd6 Pd 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.66466 0.66466 0.33534 1.00000
  Pt2 Pt 0.58534 0.58534 0.91466 1.00000
  Pt3 Pt 0.33534 0.33534 0.66466 1.00000
  Pt4 Pt 0.91466 0.91466 0.58534 1.00000
  Pt5 Pt 0.50000 0.50000 0.50000 1.00000
  Pt6 Pt 0.75000 0.75000 0.75000 1.00000
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