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IrRuPt2Rh

Alexandria ALEX

Alex-ID: agm005015220 · Space group: I4mm (#107)

Basic Information

Formula
IrRuPt2Rh
Alex-ID
agm005015220
Elements
4
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
82.68
ų
Cell a
3.6381
Å
Cell b
3.6381
Å
Cell c
6.7557
Å
α angle
105.62
°
β angle
105.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
IrRuPt2Rh
Ir
1.00 · 20.0%
Ru
1.00 · 20.0%
Pt
2.00 · 40.0%
Rh
1.00 · 20.0%

Energy & Stability

Energy above hull
0.5918
eV/atom
Formation energy
0.5626
eV/atom
Corrected total energy
-34.8513
eV
Raw total energy
-34.8513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.7673
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

IrRu IrPtRh2 RuPt2Rh3 Pt

Computed at

2022-07-05 02:00:10.878362

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: agm005015220).

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 agm005015220
data_agm005015220
_cell_length_a     3.63814
_cell_length_b     3.63814
_cell_length_c     6.75568
_cell_angle_alpha  105.62054
_cell_angle_beta   105.62054
_cell_angle_gamma  90.00000
_cell_volume       82.68151
_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 0.48194 0.48194 0.96388 1.00000
  Ru1 Ru 0.90821 0.90821 0.81641 1.00000
  Pt1 Pt 0.75597 0.25597 0.51194 1.00000
  Pt2 Pt 0.25597 0.75597 0.51194 1.00000
  Rh1 Rh 0.09792 0.09792 0.19583 1.00000
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