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PdRuRh3

Alexandria ALEX

Alex-ID: agm005779753 · Space group: P2_1/m (#11)

Basic Information

Formula
PdRuRh3
Alex-ID
agm005779753
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
148.68
ų
Cell a
2.7302
Å
Cell b
7.6984
Å
Cell c
7.1830
Å
α angle
100.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PdRuRh3
Pd
2.00 · 20.0%
Ru
2.00 · 20.0%
Rh
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1917
eV/atom
Formation energy
0.1882
eV/atom
Corrected total energy
-71.1645
eV
Raw total energy
-71.1645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
15.5840
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4832_spg11

Decomposition

RuRh Pd Rh

Computed at

2023-07-05 15:38:04.869134

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: agm005779753).

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 agm005779753
data_agm005779753
_cell_length_a     2.73020
_cell_length_b     7.69840
_cell_length_c     7.18303
_cell_angle_alpha  100.01109
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       148.67539
_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 0.25000 0.48170 0.67231 1.00000
  Pd2 Pd 0.75000 0.51830 0.32769 1.00000
  Ru1 Ru 0.75000 0.87488 0.26794 1.00000
  Ru2 Ru 0.25000 0.12512 0.73206 1.00000
  Rh1 Rh 0.25000 0.79794 0.54884 1.00000
  Rh2 Rh 0.75000 0.87778 0.87348 1.00000
  Rh3 Rh 0.25000 0.65117 0.03486 1.00000
  Rh4 Rh 0.75000 0.20206 0.45116 1.00000
  Rh5 Rh 0.75000 0.34883 0.96514 1.00000
  Rh6 Rh 0.25000 0.12222 0.12652 1.00000
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