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Pd4Pt3Au2

Alexandria ALEX

Alex-ID: agm005594914 · Space group: C2/m (#12)

Basic Information

Formula
Pd4Pt3Au2
Alex-ID
agm005594914
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
144.60
ų
Cell a
2.7890
Å
Cell b
7.7667
Å
Cell c
7.4923
Å
α angle
114.40
°
β angle
100.85
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd4Pt3Au2
Pd
4.00 · 44.4%
Pt
3.00 · 33.3%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1067
eV/atom
Formation energy
0.0453
eV/atom
Corrected total energy
-45.1825
eV
Raw total energy
-45.1824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
16.5984
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

A2B3C4_775_spg12

Decomposition

Pd2Pt3 PdAu

Computed at

2023-06-27 22:04:06.046812

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: agm005594914).

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 agm005594914
data_agm005594914
_cell_length_a     2.78899
_cell_length_b     7.76673
_cell_length_c     7.49228
_cell_angle_alpha  114.39538
_cell_angle_beta   100.84895
_cell_angle_gamma  90.03038
_cell_volume       144.60426
_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 0.48337 0.66905 0.96369 1.00000
  Pd2 Pd 0.18391 0.33340 0.36918 1.00000
  Pd3 Pd 0.51663 0.33095 0.03631 1.00000
  Pd4 Pd 0.81609 0.66660 0.63082 1.00000
  Pt1 Pt 0.14730 0.65657 0.29405 1.00000
  Pt2 Pt 0.85270 0.34343 0.70595 1.00000
  Pt3 Pt 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.66552 0.99840 0.33143 1.00000
  Au2 Au 0.33448 0.00160 0.66857 1.00000
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