Navigation

HEAS Data Platform · Materials Science Database

Pd6Pt12Rh

Alexandria ALEX

Alex-ID: agm065719232 · Space group: R-3 (#148)

Basic Information

Formula
Pd6Pt12Rh
Alex-ID
agm065719232
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
293.49
ų
Cell a
7.4045
Å
Cell b
7.4045
Å
Cell c
7.4045
Å
α angle
111.00
°
β angle
111.00
°
γ angle
111.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd6Pt12Rh
Pd
6.00 · 31.6%
Pt
12.00 · 63.2%
Rh
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0353
eV/atom
Formation energy
-0.0026
eV/atom
Corrected total energy
-111.6144
eV
Raw total energy
-111.6144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
39.7649
Total magnetisation
-0.0069
μB

Additional Information

Prototype ID

AB6C12_0_spg204

Decomposition

PtRh6 Pd2Pt3 PdPt4

Computed at

2024-10-02 01:47:22.130277

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: agm065719232).

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 agm065719232
data_agm065719232
_cell_length_a     7.40453
_cell_length_b     7.40453
_cell_length_c     7.40453
_cell_angle_alpha  111.00050
_cell_angle_beta   111.00050
_cell_angle_gamma  111.00050
_cell_volume       293.49124
_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 0.05614 0.37319 0.58402 1.00000
  Pd2 Pd 0.62681 0.41598 0.94386 1.00000
  Pd3 Pd 0.41598 0.94386 0.62681 1.00000
  Pd4 Pd 0.94386 0.62681 0.41598 1.00000
  Pd5 Pd 0.37319 0.58402 0.05614 1.00000
  Pd6 Pd 0.58402 0.05614 0.37319 1.00000
  Pt1 Pt 0.31358 0.20946 0.47134 1.00000
  Pt2 Pt 0.20946 0.47134 0.31358 1.00000
  Pt3 Pt 0.47134 0.31358 0.20946 1.00000
  Pt4 Pt 0.68642 0.79054 0.52866 1.00000
  Pt5 Pt 0.79054 0.52866 0.68642 1.00000
  Pt6 Pt 0.52866 0.68642 0.79054 1.00000
  Pt7 Pt 0.15519 0.10205 0.73594 1.00000
  Pt8 Pt 0.26406 0.84481 0.89795 1.00000
  Pt9 Pt 0.89795 0.26406 0.84481 1.00000
  Pt10 Pt 0.84481 0.89795 0.26406 1.00000
  Pt11 Pt 0.73594 0.15519 0.10205 1.00000
  Pt12 Pt 0.10205 0.73594 0.15519 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
Get direct link