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Pd4Pt2Rh

Alexandria ALEX

Alex-ID: agm025692500 · Space group: C2/m (#12)

Basic Information

Formula
Pd4Pt2Rh
Alex-ID
agm025692500
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
106.69
ų
Cell a
4.8170
Å
Cell b
4.8170
Å
Cell c
6.2225
Å
α angle
82.81
°
β angle
97.19
°
γ angle
131.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd4Pt2Rh
Pd
4.00 · 57.1%
Pt
2.00 · 28.6%
Rh
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0384
eV/atom
Formation energy
0.0139
eV/atom
Corrected total energy
-40.2014
eV
Raw total energy
-40.2014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
15.6120
Total magnetisation
1.0151
μB

Additional Information

Prototype ID

AB2C4_154_spg12

Decomposition

PtRh19 Pd3Pt2 Pd

Computed at

2025-05-28 00:09:20

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: agm025692500).

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 agm025692500
data_agm025692500
_cell_length_a     4.81700
_cell_length_b     4.81700
_cell_length_c     6.22251
_cell_angle_alpha  82.81491
_cell_angle_beta   97.18509
_cell_angle_gamma  131.75824
_cell_volume       106.68886
_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 0.42969 0.57031 0.78434 1.00000
  Pd2 Pd 0.57031 0.42969 0.21566 1.00000
  Pd3 Pd 0.85680 0.14320 0.07403 1.00000
  Pd4 Pd 0.14320 0.85680 0.92597 1.00000
  Pt1 Pt 0.28552 0.71448 0.36038 1.00000
  Pt2 Pt 0.71448 0.28552 0.63962 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
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