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Ir2Pt3Rh2

Alexandria ALEX

Alex-ID: agm009707686 · Space group: C2/m (#12)

Basic Information

Formula
Ir2Pt3Rh2
Alex-ID
agm009707686
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
104.31
ų
Cell a
4.7887
Å
Cell b
4.7887
Å
Cell c
6.1934
Å
α angle
82.21
°
β angle
97.79
°
γ angle
132.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir2Pt3Rh2
Ir
2.00 · 28.6%
Pt
3.00 · 42.9%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0386
eV/atom
Formation energy
0.0189
eV/atom
Corrected total energy
-50.5568
eV
Raw total energy
-50.5568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
10.6726
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_1647_spg12

Decomposition

IrPtRh2 Ir5Rh2 Pt

Computed at

2025-06-27 04:46:30

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: agm009707686).

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 agm009707686
data_agm009707686
_cell_length_a     4.78868
_cell_length_b     4.78868
_cell_length_c     6.19342
_cell_angle_alpha  82.21429
_cell_angle_beta   97.78571
_cell_angle_gamma  132.04338
_cell_volume       104.30685
_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 0.85896 0.14104 0.06677 1.00000
  Ir2 Ir 0.14104 0.85896 0.93323 1.00000
  Pt1 Pt 0.71164 0.28836 0.64795 1.00000
  Pt2 Pt 0.00000 0.00000 0.50000 1.00000
  Pt3 Pt 0.28836 0.71164 0.35205 1.00000
  Rh1 Rh 0.42585 0.57415 0.79543 1.00000
  Rh2 Rh 0.57415 0.42585 0.20457 1.00000
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