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Pd5(PtAu)2

Alexandria ALEX

Alex-ID: agm008717543 · Space group: C2/m (#12)

Basic Information

Formula
Pd5(PtAu)2
Alex-ID
agm008717543
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
143.82
ų
Cell a
4.9129
Å
Cell b
4.9129
Å
Cell c
8.4896
Å
α angle
72.92
°
β angle
72.92
°
γ angle
47.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd5(PtAu)2
Pd
5.00 · 55.6%
Pt
2.00 · 22.2%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0520
eV/atom
Formation energy
-0.0050
eV/atom
Corrected total energy
-44.7398
eV
Raw total energy
-44.7398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
17.7782
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

A2B2C5_369_spg12

Decomposition

Pd3Pt2 PdAu

Computed at

2024-05-15 06:58:33.074299

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: agm008717543).

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 agm008717543
data_agm008717543
_cell_length_a     4.91291
_cell_length_b     4.91291
_cell_length_c     8.48956
_cell_angle_alpha  72.92041
_cell_angle_beta   72.92041
_cell_angle_gamma  47.82950
_cell_volume       143.81759
_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 0.33190 0.33190 0.89016 1.00000
  Pd2 Pd 0.66810 0.66810 0.10984 1.00000
  Pd3 Pd 0.67013 0.67013 0.44213 1.00000
  Pd4 Pd 0.32987 0.32987 0.55787 1.00000
  Pd5 Pd 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.33499 0.33499 0.21750 1.00000
  Pt2 Pt 0.66501 0.66501 0.78250 1.00000
  Au1 Au 0.00075 0.00075 0.33206 1.00000
  Au2 Au 0.99925 0.99925 0.66794 1.00000
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