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Pd4Pt2Au

Alexandria ALEX

Alex-ID: agm005836741 · Space group: C2/m (#12)

Basic Information

Formula
Pd4Pt2Au
Alex-ID
agm005836741
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
110.42
ų
Cell a
4.8679
Å
Cell b
4.8672
Å
Cell c
7.4648
Å
α angle
71.05
°
β angle
84.06
°
γ angle
132.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd4Pt2Au
Pd
4.00 · 57.1%
Pt
2.00 · 28.6%
Au
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0331
eV/atom
Formation energy
-0.0158
eV/atom
Corrected total energy
-36.3351
eV
Raw total energy
-36.3350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.0341
Total magnetisation
0.0018
μB

Additional Information

Prototype ID

AB2C4_3043_spg12

Decomposition

Pd3Pt2 PdAu

Computed at

2023-10-14 11:16:57

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: agm005836741).

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 agm005836741
data_agm005836741
_cell_length_a     4.86787
_cell_length_b     4.86717
_cell_length_c     7.46476
_cell_angle_alpha  71.05487
_cell_angle_beta   84.05748
_cell_angle_gamma  132.07641
_cell_volume       110.41619
_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 0.85987 0.71843 0.21021 1.00000
  Pd2 Pd 0.14013 0.28157 0.78979 1.00000
  Pd3 Pd 0.57020 0.13909 0.64576 1.00000
  Pd4 Pd 0.42980 0.86091 0.35424 1.00000
  Pt1 Pt 0.71309 0.42428 0.93138 1.00000
  Pt2 Pt 0.28691 0.57572 0.06862 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
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