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Ir5(PtRh)2

Alexandria ALEX

Alex-ID: agm009752673 · Space group: C2/m (#12)

Basic Information

Formula
Ir5(PtRh)2
Alex-ID
agm009752673
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
132.30
ų
Cell a
6.1540
Å
Cell b
6.1540
Å
Cell c
6.1473
Å
α angle
72.54
°
β angle
72.54
°
γ angle
36.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir5(PtRh)2
Ir
5.00 · 55.6%
Pt
2.00 · 22.2%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0474
eV/atom
Formation energy
0.0267
eV/atom
Corrected total energy
-70.9433
eV
Raw total energy
-70.9433
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8214
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_352_spg12

Decomposition

Ir5Rh2 Pt

Computed at

2024-06-24 11:27:12.858629

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: agm009752673).

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 agm009752673
data_agm009752673
_cell_length_a     6.15399
_cell_length_b     6.15399
_cell_length_c     6.14731
_cell_angle_alpha  72.53627
_cell_angle_beta   72.53627
_cell_angle_gamma  36.80014
_cell_volume       132.29975
_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 0.66862 0.66862 0.50164 1.00000
  Ir2 Ir 0.33138 0.33138 0.49836 1.00000
  Ir3 Ir 0.77701 0.77701 0.82733 1.00000
  Ir4 Ir 0.22299 0.22299 0.17267 1.00000
  Ir5 Ir 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.55595 0.55595 0.17123 1.00000
  Pt2 Pt 0.44405 0.44405 0.82877 1.00000
  Rh1 Rh 0.88462 0.88462 0.16962 1.00000
  Rh2 Rh 0.11538 0.11538 0.83038 1.00000
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