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Pd6PtAu3

Alexandria ALEX

Alex-ID: agm003569239 · Space group: C2/m (#12)

Basic Information

Formula
Pd6PtAu3
Alex-ID
agm003569239
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.80
ų
Cell a
7.1162
Å
Cell b
5.5111
Å
Cell c
5.5111
Å
α angle
56.80
°
β angle
74.05
°
γ angle
74.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd6PtAu3
Pd
6.00 · 60.0%
Pt
1.00 · 10.0%
Au
3.00 · 30.0%

Energy & Stability

Energy above hull
0.2392
eV/atom
Formation energy
0.1777
eV/atom
Corrected total energy
-45.3003
eV
Raw total energy
-45.3003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7217
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_277_spg12

Decomposition

Pd3Au Pd3Pt2 PdAu

Computed at

2022-04-01 00:54:57.912930

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: agm003569239).

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 agm003569239
data_agm003569239
_cell_length_a     7.11619
_cell_length_b     5.51110
_cell_length_c     5.51110
_cell_angle_alpha  56.79713
_cell_angle_beta   74.05374
_cell_angle_gamma  74.05374
_cell_volume       171.80078
_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 0.31510 0.09008 0.59074 1.00000
  Pd2 Pd 0.68490 0.40926 0.90992 1.00000
  Pd3 Pd 0.68490 0.90992 0.40926 1.00000
  Pd4 Pd 0.31510 0.59074 0.09008 1.00000
  Pd5 Pd 0.08293 0.66428 0.66428 1.00000
  Pd6 Pd 0.91707 0.33572 0.33572 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.31317 0.10110 0.10110 1.00000
  Au2 Au 0.68683 0.89890 0.89890 1.00000
  Au3 Au 0.00000 0.00000 0.00000 1.00000
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