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Ir2Pt5Rh4

Alexandria ALEX

Alex-ID: agm005669064 · Space group: C2/m (#12)

Basic Information

Formula
Ir2Pt5Rh4
Alex-ID
agm005669064
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
170.16
ų
Cell a
2.6973
Å
Cell b
6.7729
Å
Cell c
9.4398
Å
α angle
94.43
°
β angle
98.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir2Pt5Rh4
Ir
2.00 · 18.2%
Pt
5.00 · 45.5%
Rh
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2265
eV/atom
Formation energy
0.2042
eV/atom
Corrected total energy
-75.3214
eV
Raw total energy
-75.3214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0233
eV
DOS at Fermi level
17.9643
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_156_spg12

Decomposition

IrPtRh2 Pt

Computed at

2023-06-22 14:34:11.574059

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: agm005669064).

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 agm005669064
data_agm005669064
_cell_length_a     2.69731
_cell_length_b     6.77285
_cell_length_c     9.43981
_cell_angle_alpha  94.43058
_cell_angle_beta   98.21379
_cell_angle_gamma  90.00004
_cell_volume       170.16143
_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 0.90984 0.26705 0.81969 1.00000
  Ir2 Ir 0.09016 0.73295 0.18031 1.00000
  Pt1 Pt 0.76592 0.19163 0.53185 1.00000
  Pt2 Pt 0.23408 0.80837 0.46815 1.00000
  Pt3 Pt 0.86059 0.89406 0.72118 1.00000
  Pt4 Pt 0.50000 0.00000 0.00000 1.00000
  Pt5 Pt 0.13941 0.10594 0.27882 1.00000
  Rh1 Rh 0.32937 0.51397 0.65874 1.00000
  Rh2 Rh 0.04519 0.36335 0.09038 1.00000
  Rh3 Rh 0.67063 0.48603 0.34126 1.00000
  Rh4 Rh 0.95481 0.63665 0.90962 1.00000
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