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Ir2RuPtRh5

Alexandria ALEX

Alex-ID: agm005175846 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Ir2RuPtRh5
Alex-ID
agm005175846
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
290.66
ų
Cell a
6.3408
Å
Cell b
6.3408
Å
Cell c
8.5068
Å
α angle
111.88
°
β angle
111.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir2RuPtRh5
Ir
4.00 · 22.2%
Ru
2.00 · 11.1%
Pt
2.00 · 11.1%
Rh
10.00 · 55.6%

Energy & Stability

Energy above hull
0.5983
eV/atom
Formation energy
0.5684
eV/atom
Corrected total energy
-129.4545
eV
Raw total energy
-129.4545
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
30.7401
Total magnetisation
2.6474
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Ir2Rh5 IrRu IrPtRh2 RuPtRh2

Computed at

2023-01-19 13:54:28.969984

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: agm005175846).

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 agm005175846
data_agm005175846
_cell_length_a     6.34083
_cell_length_b     6.34083
_cell_length_c     8.50684
_cell_angle_alpha  111.88161
_cell_angle_beta   111.88161
_cell_angle_gamma  90.00000
_cell_volume       290.66295
_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 0.12719 0.37281 0.00000 1.00000
  Ir2 Ir 0.62719 0.12719 1.00000 1.00000
  Ir3 Ir 0.37281 0.87281 0.00000 1.00000
  Ir4 Ir 0.87281 0.62719 0.00000 1.00000
  Ru1 Ru 0.25000 0.25000 0.50000 1.00000
  Ru2 Ru 0.75000 0.75000 0.50000 1.00000
  Pt1 Pt 0.25000 0.75000 0.50000 1.00000
  Pt2 Pt 0.75000 0.25000 0.50000 1.00000
  Rh1 Rh 0.90741 0.40741 0.29851 1.00000
  Rh2 Rh 0.60890 0.10890 0.70149 1.00000
  Rh3 Rh 0.09259 0.59259 0.70149 1.00000
  Rh4 Rh 0.10890 0.09259 0.70149 1.00000
  Rh5 Rh 0.59259 0.60890 0.70149 1.00000
  Rh6 Rh 0.89110 0.90741 0.29851 1.00000
  Rh7 Rh 0.40741 0.39110 0.29851 1.00000
  Rh8 Rh 0.39110 0.89110 0.29851 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.00000 0.00000 0.00000 1.00000
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