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PdPt5

Alexandria ALEX

Alex-ID: agm016974701 · Space group: C2/c (#15)

Basic Information

Formula
PdPt5
Alex-ID
agm016974701
Elements
2
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
187.04
ų
Cell a
7.3973
Å
Cell b
7.3973
Å
Cell c
4.8334
Å
α angle
89.75
°
β angle
89.75
°
γ angle
45.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PdPt5
Pd
2.00 · 16.7%
Pt
10.00 · 83.3%

Energy & Stability

Energy above hull
0.0472
eV/atom
Formation energy
0.0192
eV/atom
Corrected total energy
-71.0361
eV
Raw total energy
-71.0361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
26.8486
Total magnetisation
-0.0055
μB

Additional Information

Prototype ID

AB5_1792_spg15

Decomposition

PdPt4 Pt

Computed at

2024-09-25 00:49:17.470720

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: agm016974701).

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 agm016974701
data_agm016974701
_cell_length_a     7.39734
_cell_length_b     7.39734
_cell_length_c     4.83339
_cell_angle_alpha  89.74586
_cell_angle_beta   89.74586
_cell_angle_gamma  45.00560
_cell_volume       187.03594
_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 0.12490 0.87510 0.25000 1.00000
  Pd2 Pd 0.87510 0.12490 0.75000 1.00000
  Pt1 Pt 0.37538 0.62462 0.75000 1.00000
  Pt2 Pt 0.62462 0.37538 0.25000 1.00000
  Pt3 Pt 0.54095 0.79102 0.08156 1.00000
  Pt4 Pt 0.20898 0.45905 0.41844 1.00000
  Pt5 Pt 0.79102 0.54095 0.58156 1.00000
  Pt6 Pt 0.45905 0.20898 0.91844 1.00000
  Pt7 Pt 0.70859 0.95900 0.41499 1.00000
  Pt8 Pt 0.95900 0.70859 0.91499 1.00000
  Pt9 Pt 0.04100 0.29141 0.08501 1.00000
  Pt10 Pt 0.29141 0.04100 0.58501 1.00000
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