Navigation

HEAS Data Platform · Materials Science Database

Ir2PtRh4

Alexandria ALEX

Alex-ID: agm023838017 · Space group: C2/m (#12)

Basic Information

Formula
Ir2PtRh4
Alex-ID
agm023838017
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
101.33
ų
Cell a
4.7399
Å
Cell b
4.7399
Å
Cell c
6.1223
Å
α angle
82.48
°
β angle
97.52
°
γ angle
131.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir2PtRh4
Ir
2.00 · 28.6%
Pt
1.00 · 14.3%
Rh
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0169
eV/atom
Formation energy
-0.0115
eV/atom
Corrected total energy
-53.2962
eV
Raw total energy
-53.2962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0210
eV
DOS at Fermi level
8.8655
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_190_spg87

Decomposition

Ir2Rh5 Ir3Rh4 IrPtRh2

Computed at

2025-04-19 03:49:47

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: agm023838017).

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 agm023838017
data_agm023838017
_cell_length_a     4.73988
_cell_length_b     4.73988
_cell_length_c     6.12228
_cell_angle_alpha  82.47739
_cell_angle_beta   97.52261
_cell_angle_gamma  131.89433
_cell_volume       101.32826
_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 0.85640 0.14360 0.06656 1.00000
  Ir2 Ir 0.14360 0.85640 0.93344 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.28711 0.71289 0.35265 1.00000
  Rh2 Rh 0.71289 0.28711 0.64735 1.00000
  Rh3 Rh 0.42652 0.57348 0.78954 1.00000
  Rh4 Rh 0.57348 0.42652 0.21046 1.00000
Get direct link