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Ir2Ru4PtRh

Alexandria ALEX

Alex-ID: agm004854441 · Space group: P2/m (#10)

Basic Information

Formula
Ir2Ru4PtRh
Alex-ID
agm004854441
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
133.65
ų
Cell a
3.4807
Å
Cell b
6.7678
Å
Cell c
5.9570
Å
α angle
72.25
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir2Ru4PtRh
Ir
2.00 · 25.0%
Ru
4.00 · 50.0%
Pt
1.00 · 12.5%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
1.0273
eV/atom
Formation energy
0.9811
eV/atom
Corrected total energy
-60.4160
eV
Raw total energy
-60.4160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2723
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

IrRu RuPt2Rh3 IrRu3 Pt

Computed at

2022-07-19 13:41:33.317327

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: agm004854441).

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 agm004854441
data_agm004854441
_cell_length_a     3.48072
_cell_length_b     6.76775
_cell_length_c     5.95699
_cell_angle_alpha  72.24911
_cell_angle_beta   89.99973
_cell_angle_gamma  89.99968
_cell_volume       133.64588
_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 1.00000 1.00000
  Ir2 Ir 0.50000 0.00000 0.50000 1.00000
  Ru1 Ru 0.00000 0.76808 0.74765 1.00000
  Ru2 Ru 1.00000 0.23193 0.25235 1.00000
  Ru3 Ru 0.50000 0.77186 0.24216 1.00000
  Ru4 Ru 0.50000 0.22814 0.75784 1.00000
  Pt1 Pt 0.00000 0.49999 0.50000 1.00000
  Rh1 Rh 0.50000 0.50000 1.00000 1.00000
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