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Pd(PtRh3)2

Alexandria ALEX

Alex-ID: agm005671967 · Space group: P4_2/mnm (#136)

Basic Information

Formula
Pd(PtRh3)2
Alex-ID
agm005671967
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
263.00
ų
Cell a
3.8764
Å
Cell b
8.2370
Å
Cell c
8.2370
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd(PtRh3)2
Pd
2.00 · 11.1%
Pt
4.00 · 22.2%
Rh
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0299
eV/atom
Formation energy
0.0120
eV/atom
Corrected total energy
-122.7391
eV
Raw total energy
-122.7391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
27.6320
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_659_spg136

Decomposition

PtRh6 Pd2Pt3 Pd3Pt2

Computed at

2023-07-09 07:06:13.876623

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: agm005671967).

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 agm005671967
data_agm005671967
_cell_length_a     3.87637
_cell_length_b     8.23699
_cell_length_c     8.23701
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00046
_cell_angle_gamma  90.00000
_cell_volume       263.00445
_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 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.00002 0.33128 0.83131 1.00000
  Pt2 Pt 0.49998 0.83128 0.66869 1.00000
  Pt3 Pt 0.50002 0.16872 0.33131 1.00000
  Pt4 Pt 0.99998 0.66872 0.16869 1.00000
  Rh1 Rh 0.00000 0.00140 0.16256 1.00000
  Rh2 Rh 0.99999 0.66256 0.50137 1.00000
  Rh3 Rh 0.99998 0.66906 0.83092 1.00000
  Rh4 Rh 0.50002 0.16906 0.66908 1.00000
  Rh5 Rh 0.50001 0.16256 0.99863 1.00000
  Rh6 Rh 0.50000 0.50140 0.33744 1.00000
  Rh7 Rh 1.00000 0.99860 0.83744 1.00000
  Rh8 Rh 0.00001 0.33744 0.49863 1.00000
  Rh9 Rh 0.00002 0.33094 0.16908 1.00000
  Rh10 Rh 0.49998 0.83094 0.33092 1.00000
  Rh11 Rh 0.49999 0.83744 0.00137 1.00000
  Rh12 Rh 0.50000 0.49860 0.66256 1.00000
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