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Pd3Pt5

Alexandria ALEX

Alex-ID: agm047863142 · Space group: I4/mmm (#139)

Basic Information

Formula
Pd3Pt5
Alex-ID
agm047863142
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
124.05
ų
Cell a
5.5957
Å
Cell b
5.5957
Å
Cell c
5.5957
Å
α angle
119.92
°
β angle
119.92
°
γ angle
90.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd3Pt5
Pd
3.00 · 37.5%
Pt
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0381
eV/atom
Formation energy
-0.0032
eV/atom
Corrected total energy
-46.0439
eV
Raw total energy
-46.0439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
17.2741
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

A3B5_411_spg121

Decomposition

PdPt4 Pd2Pt3

Computed at

2024-09-13 12:39:53.995781

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: agm047863142).

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 agm047863142
data_agm047863142
_cell_length_a     5.59573
_cell_length_b     5.59573
_cell_length_c     5.59573
_cell_angle_alpha  119.91786
_cell_angle_beta   119.91786
_cell_angle_gamma  90.14233
_cell_volume       124.04878
_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 0.50000 1.00000
  Pd2 Pd 0.50000 0.00000 0.50000 1.00000
  Pd3 Pd 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Pt2 Pt 0.50000 0.50000 0.50000 1.00000
  Pt3 Pt 0.00000 0.00000 0.50000 1.00000
  Pt4 Pt 0.00000 0.50000 0.00000 1.00000
  Pt5 Pt 0.00000 0.00000 0.00000 1.00000
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