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Pd4Pt3Au2

Alexandria ALEX

Alex-ID: agm003336719 · Space group: P3m1 (#156)

Basic Information

Formula
Pd4Pt3Au2
Alex-ID
agm003336719
Elements
3
Sites
9
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
146.19
ų
Cell a
2.7829
Å
Cell b
2.7829
Å
Cell c
21.7958
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

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
0.1204
eV/atom
Formation energy
0.0590
eV/atom
Corrected total energy
-45.0592
eV
Raw total energy
-45.0592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
15.8262
Total magnetisation
0.0038
μB

Additional Information

Prototype ID

A2B3C4_294_spg156

Decomposition

Pd2Pt3 PdAu

Computed at

2022-01-30 00:39:26.921415

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: agm003336719).

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 agm003336719
data_agm003336719
_cell_length_a     2.78294
_cell_length_b     2.78294
_cell_length_c     21.79579
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       146.18790
_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 0.00000 0.00000 0.54176 1.00000
  Pd2 Pd 0.66667 0.33333 0.43544 1.00000
  Pd3 Pd 0.66667 0.33333 0.22076 1.00000
  Pd4 Pd 0.00000 0.00000 0.75658 1.00000
  Pt1 Pt 0.00000 0.00000 0.98164 1.00000
  Pt2 Pt 0.00000 0.00000 0.32793 1.00000
  Pt3 Pt 0.66667 0.33333 0.64930 1.00000
  Au1 Au 0.66667 0.33333 0.09624 1.00000
  Au2 Au 0.66667 0.33333 0.86751 1.00000
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