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Ir2Ru(PtRh)2

Alexandria ALEX

Alex-ID: agm024998668 · Space group: C2/m (#12)

Basic Information

Formula
Ir2Ru(PtRh)2
Alex-ID
agm024998668
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
102.51
ų
Cell a
4.7567
Å
Cell b
4.7567
Å
Cell c
6.1621
Å
α angle
82.33
°
β angle
97.67
°
γ angle
132.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir2Ru(PtRh)2
Ir
2.00 · 28.6%
Ru
1.00 · 14.3%
Pt
2.00 · 28.6%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0262
eV/atom
Formation energy
-0.0070
eV/atom
Corrected total energy
-53.9257
eV
Raw total energy
-53.9257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
8.5444
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D2_70_spg2

Decomposition

IrRu IrPtRh2 Pt

Computed at

2025-05-28 00:19:30

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: agm024998668).

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 agm024998668
data_agm024998668
_cell_length_a     4.75672
_cell_length_b     4.75672
_cell_length_c     6.16209
_cell_angle_alpha  82.33432
_cell_angle_beta   97.66568
_cell_angle_gamma  131.99647
_cell_volume       102.50858
_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 0.28492 0.71508 0.36629 1.00000
  Ir2 Ir 0.71508 0.28492 0.63371 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.85605 0.14395 0.07528 1.00000
  Pt2 Pt 0.14395 0.85605 0.92472 1.00000
  Rh1 Rh 0.43179 0.56821 0.77752 1.00000
  Rh2 Rh 0.56821 0.43179 0.22248 1.00000
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