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Pd2Pt3Rh2

Alexandria ALEX

Alex-ID: agm010038894 · Space group: C2/m (#12)

Basic Information

Formula
Pd2Pt3Rh2
Alex-ID
agm010038894
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
105.94
ų
Cell a
4.8261
Å
Cell b
4.8261
Å
Cell c
8.2768
Å
α angle
84.82
°
β angle
95.18
°
γ angle
146.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd2Pt3Rh2
Pd
2.00 · 28.6%
Pt
3.00 · 42.9%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0518
eV/atom
Formation energy
0.0203
eV/atom
Corrected total energy
-43.2108
eV
Raw total energy
-43.2108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
13.4432
Total magnetisation
0.0037
μB

Additional Information

Prototype ID

A2B2C3_206_spg12

Decomposition

PtRh6 Pd2Pt3 Pd3Pt2

Computed at

2025-05-22 11:04:39

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: agm010038894).

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 agm010038894
data_agm010038894
_cell_length_a     4.82614
_cell_length_b     4.82614
_cell_length_c     8.27684
_cell_angle_alpha  84.81812
_cell_angle_beta   95.18188
_cell_angle_gamma  146.49555
_cell_volume       105.94108
_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 0.71688 0.28312 0.85472 1.00000
  Pd2 Pd 0.28312 0.71688 0.14528 1.00000
  Pt1 Pt 0.85751 0.14249 0.43170 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  Pt3 Pt 0.14249 0.85751 0.56830 1.00000
  Rh1 Rh 0.56737 0.43263 0.28407 1.00000
  Rh2 Rh 0.43263 0.56737 0.71593 1.00000
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