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Pd4Pt7Rh

Alexandria ALEX

Alex-ID: agm083608868 · Space group: P-1 (#2)

Basic Information

Formula
Pd4Pt7Rh
Alex-ID
agm083608868
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
184.78
ų
Cell a
4.8310
Å
Cell b
5.6125
Å
Cell c
7.3600
Å
α angle
101.12
°
β angle
108.95
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd4Pt7Rh
Pd
4.00 · 33.3%
Pt
7.00 · 58.3%
Rh
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0447
eV/atom
Formation energy
0.0065
eV/atom
Corrected total energy
-70.6612
eV
Raw total energy
-70.6612
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
27.7760
Total magnetisation
0.0094
μB

Additional Information

Prototype ID

AB4C7_543_spg2

Decomposition

PtRh6 Pd2Pt3 PdPt4

Computed at

2025-02-28 16:06:08

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: agm083608868).

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 agm083608868
data_agm083608868
_cell_length_a     4.83105
_cell_length_b     5.61254
_cell_length_c     7.35997
_cell_angle_alpha  101.12246
_cell_angle_beta   108.95143
_cell_angle_gamma  89.97722
_cell_volume       184.78175
_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 0.49926 0.41635 0.66552 1.00000
  Pd2 Pd 0.50074 0.58365 0.33448 1.00000
  Pd3 Pd 0.50095 0.91651 0.66620 1.00000
  Pd4 Pd 0.49905 0.08349 0.33380 1.00000
  Pt1 Pt 0.99939 0.83402 0.33218 1.00000
  Pt2 Pt 0.00061 0.16598 0.66782 1.00000
  Pt3 Pt 0.50005 0.24759 0.00005 1.00000
  Pt4 Pt 0.49995 0.75241 0.99995 1.00000
  Pt5 Pt 0.99876 0.33219 0.33213 1.00000
  Pt6 Pt 0.00124 0.66781 0.66787 1.00000
  Pt7 Pt 0.00000 0.50000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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