Navigation

HEAS Data Platform · Materials Science Database

Pd3Pt2

Alexandria ALEX

Alex-ID: agm057911067 · Space group: Pmmm (#47)

Basic Information

Formula
Pd3Pt2
Alex-ID
agm057911067
Elements
2
Sites
10
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
154.47
ų
Cell a
2.7890
Å
Cell b
3.9680
Å
Cell c
13.9582
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd3Pt2
Pd
6.00 · 60.0%
Pt
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0278
eV/atom
Formation energy
-0.0065
eV/atom
Corrected total energy
-55.5740
eV
Raw total energy
-55.5740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
23.7828
Total magnetisation
0.2405
μB

Additional Information

Prototype ID

A2B3_103_spg123

Decomposition

Pd3Pt2

Computed at

2024-10-01 19:58:56.578793

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: agm057911067).

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 agm057911067
data_agm057911067
_cell_length_a     2.78898
_cell_length_b     3.96802
_cell_length_c     13.95817
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       154.47140
_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 0.50000 1.00000
  Pd2 Pd 0.50000 0.50000 0.60016 1.00000
  Pd3 Pd 0.50000 0.50000 0.79967 1.00000
  Pd4 Pd 0.50000 0.50000 0.00000 1.00000
  Pd5 Pd 0.50000 0.50000 0.20033 1.00000
  Pd6 Pd 0.50000 0.50000 0.39984 1.00000
  Pt1 Pt 0.00000 0.00000 0.70000 1.00000
  Pt2 Pt 0.00000 0.00000 0.90016 1.00000
  Pt3 Pt 0.00000 0.00000 0.09984 1.00000
  Pt4 Pt 0.00000 0.00000 0.30000 1.00000
Get direct link