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Pd3Pt

Alexandria ALEX

Alex-ID: agm014647635 · Space group: P-1 (#2)

Basic Information

Formula
Pd3Pt
Alex-ID
agm014647635
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
185.04
ų
Cell a
4.8432
Å
Cell b
6.2451
Å
Cell c
6.8264
Å
α angle
111.08
°
β angle
89.96
°
γ angle
105.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd3Pt
Pd
9.00 · 75.0%
Pt
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0223
eV/atom
Formation energy
0.0009
eV/atom
Corrected total energy
-64.9889
eV
Raw total energy
-64.9889
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
31.2278
Total magnetisation
-0.0318
μB

Additional Information

Prototype ID

AB3_5401_spg2

Decomposition

Pd3Pt2 Pd

Computed at

2024-11-13 08:35:56.222779

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: agm014647635).

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 agm014647635
data_agm014647635
_cell_length_a     4.84321
_cell_length_b     6.24506
_cell_length_c     6.82643
_cell_angle_alpha  111.08401
_cell_angle_beta   89.96006
_cell_angle_gamma  105.06174
_cell_volume       185.04334
_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 0.33251 0.50084 0.33299 1.00000
  Pd2 Pd 0.58182 0.75053 0.08295 1.00000
  Pd3 Pd 0.16718 0.00062 0.16591 1.00000
  Pd4 Pd 0.83282 0.99938 0.83409 1.00000
  Pd5 Pd 0.41818 0.24947 0.91705 1.00000
  Pd6 Pd 0.08363 0.25074 0.58336 1.00000
  Pd7 Pd 0.91637 0.74926 0.41664 1.00000
  Pd8 Pd 0.66749 0.49916 0.66701 1.00000
  Pd9 Pd 0.00000 0.50000 0.00000 1.00000
  Pt1 Pt 0.74853 0.24877 0.25139 1.00000
  Pt2 Pt 0.25147 0.75123 0.74861 1.00000
  Pt3 Pt 0.50000 0.00000 0.50000 1.00000
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