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Ir2Pt5Rh12

Alexandria ALEX

Alex-ID: agm005647751 · Space group: C2/m (#12)

Basic Information

Formula
Ir2Pt5Rh12
Alex-ID
agm005647751
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
289.24
ų
Cell a
5.3955
Å
Cell b
6.7198
Å
Cell c
8.7990
Å
α angle
106.85
°
β angle
107.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir2Pt5Rh12
Ir
2.00 · 10.5%
Pt
5.00 · 26.3%
Rh
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1959
eV/atom
Formation energy
0.1759
eV/atom
Corrected total energy
-133.0377
eV
Raw total energy
-133.0377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
27.0747
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_201_spg12

Decomposition

IrPtRh2 PtRh6 PtRh2

Computed at

2023-06-26 06:42:01.824793

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: agm005647751).

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 agm005647751
data_agm005647751
_cell_length_a     5.39547
_cell_length_b     6.71984
_cell_length_c     8.79903
_cell_angle_alpha  106.84704
_cell_angle_beta   107.85412
_cell_angle_gamma  90.00000
_cell_volume       289.24116
_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 0.75958 0.00000 1.00000 1.00000
  Ir2 Ir 0.24042 1.00000 0.00000 1.00000
  Pt1 Pt 0.75168 0.50361 0.50336 1.00000
  Pt2 Pt 0.64993 0.08672 0.29986 1.00000
  Pt3 Pt 0.00000 0.50000 0.00000 1.00000
  Pt4 Pt 0.35007 0.91328 0.70014 1.00000
  Pt5 Pt 0.24832 0.49639 0.49664 1.00000
  Rh1 Rh 0.85440 0.92158 0.70881 1.00000
  Rh2 Rh 0.44394 0.79625 0.39381 1.00000
  Rh3 Rh 0.94987 0.79625 0.39381 1.00000
  Rh4 Rh 0.36128 0.38787 0.20844 1.00000
  Rh5 Rh 0.84717 0.38787 0.20844 1.00000
  Rh6 Rh 0.54643 0.69691 0.09287 1.00000
  Rh7 Rh 0.45357 0.30309 0.90713 1.00000
  Rh8 Rh 0.63872 0.61213 0.79156 1.00000
  Rh9 Rh 0.15283 0.61213 0.79156 1.00000
  Rh10 Rh 0.55606 0.20375 0.60619 1.00000
  Rh11 Rh 0.05013 0.20375 0.60619 1.00000
  Rh12 Rh 0.14560 0.07842 0.29119 1.00000
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