Navigation

HEAS Data Platform · Materials Science Database

PPdPt

Alexandria ALEX

Alex-ID: agm005676338 · Space group: P4/nmm (#129)

Basic Information

Formula
PPdPt
Alex-ID
agm005676338
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
95.08
ų
Cell a
4.0873
Å
Cell b
4.0930
Å
Cell c
5.6833
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PPdPt
P
2.00 · 33.3%
Pd
2.00 · 33.3%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1434
eV/atom
Formation energy
-0.3217
eV/atom
Corrected total energy
-35.3116
eV
Raw total energy
-35.3116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7322
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_24_spg129

Decomposition

P2Pt5 PPd3 P2Pt

Computed at

2023-06-18 06:26:19.282872

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: agm005676338).

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 agm005676338
data_agm005676338
_cell_length_a     4.08726
_cell_length_b     4.09304
_cell_length_c     5.68332
_cell_angle_alpha  89.99958
_cell_angle_beta   89.99952
_cell_angle_gamma  89.99963
_cell_volume       95.07808
_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
  P1 P 0.75000 0.75000 0.75534 1.00000
  P2 P 0.25000 0.25000 0.24466 1.00000
  Pd1 Pd 0.74999 0.25000 0.50129 1.00000
  Pd2 Pd 0.25001 0.75000 0.49871 1.00000
  Pt1 Pt 0.75002 0.25000 0.00148 1.00000
  Pt2 Pt 0.24998 0.75000 0.99852 1.00000
Get direct link