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Pd2Pt2Rh

Alexandria ALEX

Alex-ID: agm013950002 · Space group: Immm (#71)

Basic Information

Formula
Pd2Pt2Rh
Alex-ID
agm013950002
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
75.98
ų
Cell a
7.3896
Å
Cell b
7.3896
Å
Cell c
7.3896
Å
α angle
158.38
°
β angle
149.23
°
γ angle
37.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd2Pt2Rh
Pd
2.00 · 40.0%
Pt
2.00 · 40.0%
Rh
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0329
eV/atom
Formation energy
0.0014
eV/atom
Corrected total energy
-29.9062
eV
Raw total energy
-29.9062
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
10.0394
Total magnetisation
-0.0023
μB

Additional Information

Prototype ID

AB2C2_518_spg71

Decomposition

PtRh6 Pd2Pt3 Pd3Pt2

Computed at

2025-04-14 00:04:27

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: agm013950002).

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 agm013950002
data_agm013950002
_cell_length_a     7.38962
_cell_length_b     7.38962
_cell_length_c     7.38962
_cell_angle_alpha  158.37508
_cell_angle_beta   149.22911
_cell_angle_gamma  37.92311
_cell_volume       75.97547
_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 0.19940 0.19940 0.00000 1.00000
  Pd2 Pd 0.80060 0.80060 0.00000 1.00000
  Pt1 Pt 0.59824 0.59824 0.00000 1.00000
  Pt2 Pt 0.40176 0.40176 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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