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Pd5Pt3

Alexandria ALEX

Alex-ID: agm050057066 · Space group: Pmmm (#47)

Basic Information

Formula
Pd5Pt3
Alex-ID
agm050057066
Elements
2
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
123.60
ų
Cell a
2.7874
Å
Cell b
3.9566
Å
Cell c
11.2072
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd5Pt3
Pd
5.00 · 62.5%
Pt
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0339
eV/atom
Formation energy
0.0017
eV/atom
Corrected total energy
-44.2146
eV
Raw total energy
-44.2146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
19.1872
Total magnetisation
1.1207
μB

Additional Information

Prototype ID

A3B5_32_spg123

Decomposition

Pd3Pt2 Pd

Computed at

2024-10-25 21:30:33.239487

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: agm050057066).

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 agm050057066
data_agm050057066
_cell_length_a     2.78738
_cell_length_b     3.95658
_cell_length_c     11.20715
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       123.59811
_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 0.00000 0.50000 0.25035 1.00000
  Pd2 Pd 0.50000 0.00000 0.37504 1.00000
  Pd3 Pd 0.00000 0.50000 0.00000 1.00000
  Pd4 Pd 0.00000 0.50000 0.74965 1.00000
  Pd5 Pd 0.50000 0.00000 0.62496 1.00000
  Pt1 Pt 0.50000 0.00000 0.12437 1.00000
  Pt2 Pt 0.50000 0.00000 0.87563 1.00000
  Pt3 Pt 0.00000 0.50000 0.50000 1.00000
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