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IrPt5Rh4

Alexandria ALEX

Alex-ID: agm006077643 · Space group: P-1 (#2)

Basic Information

Formula
IrPt5Rh4
Alex-ID
agm006077643
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
149.42
ų
Cell a
4.7881
Å
Cell b
5.5293
Å
Cell c
6.1858
Å
α angle
102.96
°
β angle
105.00
°
γ angle
73.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
IrPt5Rh4
Ir
1.00 · 10.0%
Pt
5.00 · 50.0%
Rh
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0297
eV/atom
Formation energy
0.0112
eV/atom
Corrected total energy
-68.5950
eV
Raw total energy
-68.5950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.9738
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB4C5_427_spg2

Decomposition

Pt3Rh2 IrPtRh2 Pt

Computed at

2023-10-17 22:38:56

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: agm006077643).

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 agm006077643
data_agm006077643
_cell_length_a     4.78810
_cell_length_b     5.52934
_cell_length_c     6.18584
_cell_angle_alpha  102.96166
_cell_angle_beta   105.00047
_cell_angle_gamma  73.16093
_cell_volume       149.41890
_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 0.50000 0.00000 0.00000 1.00000
  Pt1 Pt 0.29978 0.19844 0.60401 1.00000
  Pt2 Pt 0.10799 0.39519 0.20229 1.00000
  Pt3 Pt 0.89201 0.60481 0.79771 1.00000
  Pt4 Pt 0.50000 0.50000 0.00000 1.00000
  Pt5 Pt 0.70022 0.80156 0.39599 1.00000
  Rh1 Rh 0.70168 0.29688 0.39975 1.00000
  Rh2 Rh 0.09752 0.90312 0.19776 1.00000
  Rh3 Rh 0.29832 0.70312 0.60025 1.00000
  Rh4 Rh 0.90248 0.09688 0.80224 1.00000
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