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Ir3RuRh4

Alexandria ALEX

Alex-ID: agm006063014 · Space group: Immm (#71)

Basic Information

Formula
Ir3RuRh4
Alex-ID
agm006063014
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
117.72
ų
Cell a
2.6727
Å
Cell b
8.9243
Å
Cell c
6.7864
Å
α angle
131.11
°
β angle
101.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir3RuRh4
Ru
1.00 · 12.5%
Ir
3.00 · 37.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2758
eV/atom
Formation energy
0.2430
eV/atom
Corrected total energy
-63.3210
eV
Raw total energy
-63.3210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2669
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_453_spg12

Decomposition

Ir2Rh5 Ir3Rh4 IrRu

Computed at

2023-10-04 13:30:22.138593

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: agm006063014).

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 agm006063014
data_agm006063014
_cell_length_a     2.67266
_cell_length_b     8.92432
_cell_length_c     6.78644
_cell_angle_alpha  131.11031
_cell_angle_beta   101.35651
_cell_angle_gamma  90.00000
_cell_volume       117.71988
_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
  Ru1 Ru 0.50000 0.00000 0.00000 1.00000
  Ir1 Ir 0.22791 0.22791 0.45582 1.00000
  Ir2 Ir 0.77209 0.77209 0.54418 1.00000
  Ir3 Ir 0.00000 0.50000 0.00000 1.00000
  Rh1 Rh 0.37007 0.61635 0.74015 1.00000
  Rh2 Rh 0.62993 0.38365 0.25985 1.00000
  Rh3 Rh 0.62993 0.87621 0.25985 1.00000
  Rh4 Rh 0.37007 0.12379 0.74015 1.00000
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