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Ir(PtRh2)2

Alexandria ALEX

Alex-ID: agm044360778 · Space group: R-3m (#166)

Basic Information

Formula
Ir(PtRh2)2
Alex-ID
agm044360778
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
103.34
ų
Cell a
15.6091
Å
Cell b
15.6091
Å
Cell c
15.6091
Å
α angle
10.19
°
β angle
10.19
°
γ angle
10.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir(PtRh2)2
Ir
1.00 · 14.3%
Pt
2.00 · 28.6%
Rh
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1109
eV/atom
Formation energy
0.0881
eV/atom
Corrected total energy
-49.8264
eV
Raw total energy
-49.8264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4997
Total magnetisation
1.4551
μB

Additional Information

Prototype ID

AB2C4_8_spg166

Decomposition

IrPtRh2 PtRh2

Computed at

2024-10-30 17:15:03.565706

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: agm044360778).

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 agm044360778
data_agm044360778
_cell_length_a     15.60914
_cell_length_b     15.60914
_cell_length_c     15.60914
_cell_angle_alpha  10.18949
_cell_angle_beta   10.18949
_cell_angle_gamma  10.18949
_cell_volume       103.34442
_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 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.57147 0.57147 0.57147 1.00000
  Pt2 Pt 0.42853 0.42853 0.42853 1.00000
  Rh1 Rh 0.85630 0.85630 0.85630 1.00000
  Rh2 Rh 0.71338 0.71338 0.71338 1.00000
  Rh3 Rh 0.28662 0.28662 0.28662 1.00000
  Rh4 Rh 0.14370 0.14370 0.14370 1.00000
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