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HEAS Data Platform · Materials Science Database

IrPt6Rh

Alexandria ALEX

Alex-ID: agm005755264 · Space group: C2/m (#12)

Basic Information

Formula
IrPt6Rh
Alex-ID
agm005755264
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
122.59
ų
Cell a
3.9474
Å
Cell b
4.8276
Å
Cell c
7.3705
Å
α angle
77.52
°
β angle
74.47
°
γ angle
65.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
IrPt6Rh
Ir
1.00 · 12.5%
Pt
6.00 · 75.0%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0562
eV/atom
Formation energy
0.0476
eV/atom
Corrected total energy
-52.3601
eV
Raw total energy
-52.3601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
14.4336
Total magnetisation
0.0018
μB

Additional Information

Prototype ID

ABC6_274_spg12

Decomposition

IrPtRh2 Ir5Rh2 Pt

Computed at

2023-07-25 02:05:46.871225

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: agm005755264).

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 agm005755264
data_agm005755264
_cell_length_a     3.94740
_cell_length_b     4.82761
_cell_length_c     7.37048
_cell_angle_alpha  77.52259
_cell_angle_beta   74.46751
_cell_angle_gamma  65.86831
_cell_volume       122.58901
_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 0.25023 0.87408 0.62547 1.00000
  Pt2 Pt 0.50136 0.24682 0.75047 1.00000
  Pt3 Pt 0.24921 0.37688 0.12469 1.00000
  Pt4 Pt 0.49864 0.75318 0.24953 1.00000
  Pt5 Pt 0.74977 0.12592 0.37453 1.00000
  Pt6 Pt 0.75079 0.62312 0.87531 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
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