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IrRu2(PtRh)2

Alexandria ALEX

Alex-ID: agm025922452 · Space group: C2/m (#12)

Basic Information

Formula
IrRu2(PtRh)2
Alex-ID
agm025922452
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
101.87
ų
Cell a
4.7466
Å
Cell b
4.7466
Å
Cell c
6.1504
Å
α angle
82.43
°
β angle
97.57
°
γ angle
132.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
IrRu2(PtRh)2
Ir
1.00 · 14.3%
Ru
2.00 · 28.6%
Pt
2.00 · 28.6%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0192
eV/atom
Formation energy
-0.0151
eV/atom
Corrected total energy
-54.3972
eV
Raw total energy
-54.3972
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5485
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_136_spg164

Decomposition

IrRu RuPt2Rh3 IrRu3 Pt

Computed at

2025-05-28 00:10:43

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: agm025922452).

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 agm025922452
data_agm025922452
_cell_length_a     4.74655
_cell_length_b     4.74655
_cell_length_c     6.15038
_cell_angle_alpha  82.43470
_cell_angle_beta   97.56530
_cell_angle_gamma  132.01673
_cell_volume       101.87346
_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
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.28290 0.71710 0.86498 1.00000
  Ru2 Ru 0.71710 0.28290 0.13502 1.00000
  Pt1 Pt 0.85640 0.14360 0.57207 1.00000
  Pt2 Pt 0.14360 0.85640 0.42793 1.00000
  Rh1 Rh 0.42971 0.57029 0.27358 1.00000
  Rh2 Rh 0.57029 0.42971 0.72642 1.00000
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