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Pd6Pt4Rh

Alexandria ALEX

Alex-ID: agm003661437 · Space group: I-42m (#121)

Basic Information

Formula
Pd6Pt4Rh
Alex-ID
agm003661437
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
198.55
ų
Cell a
6.7597
Å
Cell b
6.7597
Å
Cell c
6.7597
Å
α angle
81.17
°
β angle
125.22
°
γ angle
125.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd6Pt4Rh
Pd
6.00 · 54.5%
Pt
4.00 · 36.4%
Rh
1.00 · 9.1%

Energy & Stability

Energy above hull
0.5273
eV/atom
Formation energy
0.4961
eV/atom
Corrected total energy
-57.4036
eV
Raw total energy
-57.4036
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
21.7040
Total magnetisation
-0.0088
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

PtRh19 Pd3Pt2 Pd

Computed at

2022-04-08 12:57:17.184133

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: agm003661437).

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 agm003661437
data_agm003661437
_cell_length_a     6.75966
_cell_length_b     6.75966
_cell_length_c     6.75966
_cell_angle_alpha  81.16697
_cell_angle_beta   125.22423
_cell_angle_gamma  125.22423
_cell_volume       198.55334
_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 0.77899 0.45381 1.00000
  Pd2 Pd 0.00000 0.45381 0.77899 1.00000
  Pd3 Pd 0.67482 0.22101 0.22101 1.00000
  Pd4 Pd 0.50000 0.00000 0.50000 1.00000
  Pd5 Pd 0.32518 0.54619 0.54619 1.00000
  Pd6 Pd 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.00000 0.09273 0.61816 1.00000
  Pt2 Pt 0.47457 0.38184 0.38184 1.00000
  Pt3 Pt 0.00000 0.61816 0.09273 1.00000
  Pt4 Pt 0.52543 0.90727 0.90727 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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