Navigation

HEAS Data Platform · Materials Science Database

Pd7PtRh2

Alexandria ALEX

Alex-ID: agm003512045 · Space group: Cmmm (#65)

Basic Information

Formula
Pd7PtRh2
Alex-ID
agm003512045
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
189.46
ų
Cell a
3.8244
Å
Cell b
7.7324
Å
Cell c
7.7324
Å
α angle
124.05
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd7PtRh2
Pd
7.00 · 70.0%
Pt
1.00 · 10.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.6214
eV/atom
Formation energy
0.6128
eV/atom
Corrected total energy
-51.0124
eV
Raw total energy
-51.0124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
15.2827
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C7_226_spg65

Decomposition

PtRh19 Pd3Pt2 Pd

Computed at

2022-03-13 07:22:39.939038

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: agm003512045).

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 agm003512045
data_agm003512045
_cell_length_a     3.82440
_cell_length_b     7.73236
_cell_length_c     7.73237
_cell_angle_alpha  124.04558
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       189.46484
_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 0.80069 0.19931 1.00000
  Pd2 Pd 0.00000 0.19931 0.80069 1.00000
  Pd3 Pd 0.50000 0.08390 0.29273 1.00000
  Pd4 Pd 0.50000 0.91610 0.70727 1.00000
  Pd5 Pd 0.50000 0.29272 0.08390 1.00000
  Pd6 Pd 0.50000 0.70728 0.91610 1.00000
  Pd7 Pd 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.68731 0.31269 1.00000
  Rh2 Rh 0.50000 0.31269 0.68731 1.00000
Get direct link