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Ir4Pt5Rh2

Alexandria ALEX

Alex-ID: agm005682078 · Space group: C2/m (#12)

Basic Information

Formula
Ir4Pt5Rh2
Alex-ID
agm005682078
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
175.58
ų
Cell a
5.4145
Å
Cell b
9.0290
Å
Cell c
6.7784
Å
α angle
142.50
°
β angle
90.00
°
γ angle
107.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir4Pt5Rh2
Ir
4.00 · 36.4%
Pt
5.00 · 45.5%
Rh
2.00 · 18.2%

Energy & Stability

Energy above hull
0.3109
eV/atom
Formation energy
0.2954
eV/atom
Corrected total energy
-77.3373
eV
Raw total energy
-77.3373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
15.6335
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_1058_spg12

Decomposition

IrPtRh2 Ir5Rh2 Pt

Computed at

2023-06-24 08:30:31.234331

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: agm005682078).

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 agm005682078
data_agm005682078
_cell_length_a     5.41449
_cell_length_b     9.02897
_cell_length_c     6.77838
_cell_angle_alpha  142.49601
_cell_angle_beta   90.00018
_cell_angle_gamma  107.44758
_cell_volume       175.58459
_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 0.60529 0.21056 0.36088 1.00000
  Ir2 Ir 0.39471 0.78944 0.63912 1.00000
  Ir3 Ir 0.77056 0.54112 0.03838 1.00000
  Ir4 Ir 0.22944 0.45888 0.96162 1.00000
  Pt1 Pt 0.60599 0.70938 0.89846 1.00000
  Pt2 Pt 0.39401 0.29062 0.10154 1.00000
  Pt3 Pt 0.50000 0.00000 0.50000 1.00000
  Pt4 Pt 0.10339 0.70938 0.89845 1.00000
  Pt5 Pt 0.89661 0.29062 0.10155 1.00000
  Rh1 Rh 0.89936 0.79875 0.63329 1.00000
  Rh2 Rh 0.10064 0.20125 0.36671 1.00000
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