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Ir2PtRh2

Alexandria ALEX

Alex-ID: agm005409285 · Space group: I4/mmm (#139)

Basic Information

Formula
Ir2PtRh2
Alex-ID
agm005409285
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
80.24
ų
Cell a
6.7215
Å
Cell b
6.7215
Å
Cell c
6.7215
Å
α angle
149.02
°
β angle
149.02
°
γ angle
44.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir2PtRh2
Ir
2.00 · 40.0%
Pt
1.00 · 20.0%
Rh
2.00 · 40.0%

Energy & Stability

Energy above hull
0.4328
eV/atom
Formation energy
0.4051
eV/atom
Corrected total energy
-36.4873
eV
Raw total energy
-36.4873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0438
eV
DOS at Fermi level
4.3594
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

IrPtRh2 Ir5Rh2 Pt

Computed at

2023-03-17 19:58:12.694891

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: agm005409285).

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 agm005409285
data_agm005409285
_cell_length_a     6.72148
_cell_length_b     6.72148
_cell_length_c     6.72148
_cell_angle_alpha  149.01612
_cell_angle_beta   149.01612
_cell_angle_gamma  44.38758
_cell_volume       80.23823
_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 0.59862 0.59862 0.00000 1.00000
  Ir2 Ir 0.40138 0.40138 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.25000 0.75000 0.50000 1.00000
  Rh2 Rh 0.75000 0.25000 0.50000 1.00000
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