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Ir4Ru6Rh

Alexandria ALEX

Alex-ID: agm006103192 · Space group: I-42m (#121)

Basic Information

Formula
Ir4Ru6Rh
Alex-ID
agm006103192
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
171.39
ų
Cell a
7.3286
Å
Cell b
7.3286
Å
Cell c
7.3286
Å
α angle
60.22
°
β angle
138.44
°
γ angle
138.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir4Ru6Rh
Ir
4.00 · 36.4%
Ru
6.00 · 54.5%
Rh
1.00 · 9.1%

Energy & Stability

Energy above hull
0.5690
eV/atom
Formation energy
0.5176
eV/atom
Corrected total energy
-92.7567
eV
Raw total energy
-92.7567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.1767
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_73_spg8

Decomposition

Ir2Rh5 IrRu3 IrRu

Computed at

2023-10-08 05:13:42

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: agm006103192).

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 agm006103192
data_agm006103192
_cell_length_a     7.32857
_cell_length_b     7.32857
_cell_length_c     7.32857
_cell_angle_alpha  60.22222
_cell_angle_beta   138.44495
_cell_angle_gamma  138.44495
_cell_volume       171.38892
_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 0.63910 0.03494 1.00000
  Ir2 Ir 0.39584 0.36090 0.36090 1.00000
  Ir3 Ir 0.00000 0.03494 0.63910 1.00000
  Ir4 Ir 0.60416 0.96506 0.96506 1.00000
  Ru1 Ru 0.00000 0.82928 0.45711 1.00000
  Ru2 Ru 0.00000 0.45711 0.82928 1.00000
  Ru3 Ru 0.37217 0.54289 0.54289 1.00000
  Ru4 Ru 0.50000 0.50000 0.00000 1.00000
  Ru5 Ru 0.62783 0.17072 0.17072 1.00000
  Ru6 Ru 0.50000 0.00000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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