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Pd5Pt5Rh2

Alexandria ALEX

Alex-ID: agm005660167 · Space group: C2/m (#12)

Basic Information

Formula
Pd5Pt5Rh2
Alex-ID
agm005660167
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
183.35
ų
Cell a
3.9470
Å
Cell b
8.3669
Å
Cell c
6.2125
Å
α angle
72.57
°
β angle
71.48
°
γ angle
76.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd5Pt5Rh2
Pd
5.00 · 41.7%
Pt
5.00 · 41.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0502
eV/atom
Formation energy
0.0175
eV/atom
Corrected total energy
-70.8966
eV
Raw total energy
-70.8966
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
24.0170
Total magnetisation
3.6428
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

PtRh6 Pd2Pt3 Pd3Pt2

Computed at

2023-06-19 06:00:15.562192

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: agm005660167).

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 agm005660167
data_agm005660167
_cell_length_a     3.94703
_cell_length_b     8.36690
_cell_length_c     6.21248
_cell_angle_alpha  72.57373
_cell_angle_beta   71.47795
_cell_angle_gamma  76.35698
_cell_volume       183.34833
_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 0.91751 0.74617 0.41881 1.00000
  Pd2 Pd 0.25099 0.74729 0.75073 1.00000
  Pd3 Pd 0.74901 0.25271 0.24927 1.00000
  Pd4 Pd 0.08249 0.25383 0.58119 1.00000
  Pd5 Pd 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Pt2 Pt 0.41462 0.25525 0.91551 1.00000
  Pt3 Pt 0.33399 0.99956 0.33246 1.00000
  Pt4 Pt 0.66601 0.00044 0.66754 1.00000
  Pt5 Pt 0.58538 0.74475 0.08449 1.00000
  Rh1 Rh 0.83036 0.49932 0.83996 1.00000
  Rh2 Rh 0.16964 0.50068 0.16004 1.00000
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