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PdPtRh

Alexandria ALEX

Alex-ID: agm017191611 · Space group: P4mm (#99)

Alexandria Database API

Basic Information

Formula
PdPtRh
Alex-ID
agm017191611
Elements
3
Sites
6
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
90.26
ų
Cell a
2.7737
Å
Cell b
2.7737
Å
Cell c
11.7321
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PdPtRh
Pd
2.00 · 33.3%
Pt
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0406
eV/atom
Formation energy
0.0136
eV/atom
Corrected total energy
-37.1830
eV
Raw total energy
-37.1830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9505
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC_2363_spg6

Decomposition

PtRh6 Pd2Pt3 Pd3Pt2

Computed at

2025-04-16 04:06:02

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: agm017191611).

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 agm017191611
data_agm017191611
_cell_length_a     2.77373
_cell_length_b     2.77373
_cell_length_c     11.73206
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       90.26166
_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 0.46661 1.00000
  Pd2 Pd 0.50000 0.50000 0.63794 1.00000
  Pt1 Pt 0.50000 0.50000 0.96572 1.00000
  Pt2 Pt 0.50000 0.50000 0.29491 1.00000
  Rh1 Rh 0.00000 0.00000 0.12988 1.00000
  Rh2 Rh 0.00000 0.00000 0.80254 1.00000
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