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Pd5Pt3

Alexandria ALEX

Alex-ID: agm010136620 · Space group: Pmm2 (#25)

Basic Information

Formula
Pd5Pt3
Alex-ID
agm010136620
Elements
2
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
123.84
ų
Cell a
2.7956
Å
Cell b
5.6307
Å
Cell c
7.8672
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
0.0376
eV/atom
Formation energy
0.0054
eV/atom
Corrected total energy
-44.1847
eV
Raw total energy
-44.1847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
17.3511
Total magnetisation
2.2130
μB

Additional Information

Prototype ID

A3B5_367_spg25

Decomposition

Pd3Pt2 Pd

Computed at

2024-04-23 16:56:26.122983

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: agm010136620).

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 agm010136620
data_agm010136620
_cell_length_a     2.79562
_cell_length_b     5.63069
_cell_length_c     7.86723
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       123.84006
_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 0.74906 0.50021 1.00000
  Pd2 Pd 0.50000 0.00000 0.24974 1.00000
  Pd3 Pd 0.50000 0.00000 0.74960 1.00000
  Pd4 Pd 0.00000 0.25094 0.50021 1.00000
  Pd5 Pd 0.50000 0.50000 0.25007 1.00000
  Pt1 Pt 0.00000 0.25008 0.99996 1.00000
  Pt2 Pt 0.50000 0.50000 0.75025 1.00000
  Pt3 Pt 0.00000 0.74992 0.99996 1.00000
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