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PdPt3Rh

Alexandria ALEX

Alex-ID: agm003705170 · Space group: Cmcm (#63)

Basic Information

Formula
PdPt3Rh
Alex-ID
agm003705170
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
169.06
ų
Cell a
5.1658
Å
Cell b
4.9249
Å
Cell c
7.1294
Å
α angle
90.00
°
β angle
111.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PdPt3Rh
Pd
2.00 · 20.0%
Pt
6.00 · 60.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3332
eV/atom
Formation energy
0.3025
eV/atom
Corrected total energy
-58.5918
eV
Raw total energy
-58.5918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
15.8281
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

ABC3_182_spg63

Decomposition

PtRh6 Pd2Pt3 PdPt4

Computed at

2022-04-17 03:04:08.433968

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: agm003705170).

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 agm003705170
data_agm003705170
_cell_length_a     5.16576
_cell_length_b     4.92491
_cell_length_c     7.12943
_cell_angle_alpha  90.00000
_cell_angle_beta   111.24056
_cell_angle_gamma  90.00000
_cell_volume       169.05743
_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 0.56865 0.25000 0.13729 1.00000
  Pd2 Pd 0.43135 0.75000 0.86271 1.00000
  Pt1 Pt 0.09670 0.25000 0.68959 1.00000
  Pt2 Pt 0.59290 0.25000 0.68959 1.00000
  Pt3 Pt 0.40710 0.75000 0.31041 1.00000
  Pt4 Pt 0.90330 0.75000 0.31041 1.00000
  Pt5 Pt 0.00000 0.00000 0.00000 1.00000
  Pt6 Pt 0.00000 0.50000 0.00000 1.00000
  Rh1 Rh 0.17719 0.25000 0.35439 1.00000
  Rh2 Rh 0.82281 0.75000 0.64561 1.00000
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