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Ir5RuRh

Alexandria ALEX

Alex-ID: agm005759534 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ir5RuRh
Alex-ID
agm005759534
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
109.47
ų
Cell a
4.6469
Å
Cell b
4.6469
Å
Cell c
5.3602
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir5RuRh
Ir
5.00 · 71.4%
Ru
1.00 · 14.3%
Rh
1.00 · 14.3%

Energy & Stability

Energy above hull
0.2463
eV/atom
Formation energy
0.2074
eV/atom
Corrected total energy
-59.4806
eV
Raw total energy
-59.4806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
7.3093
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_730_spg65

Decomposition

Ir3Rh4 Ir6RuRh IrRu

Computed at

2023-07-15 00:47:18.466515

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: agm005759534).

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 agm005759534
data_agm005759534
_cell_length_a     4.64694
_cell_length_b     4.64694
_cell_length_c     5.36023
_cell_angle_alpha  90.00105
_cell_angle_beta   90.00194
_cell_angle_gamma  108.95361
_cell_volume       109.47357
_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 0.49999 0.99999 0.24274 1.00000
  Ir2 Ir 0.99998 0.50000 0.24274 1.00000
  Ir3 Ir 0.00000 0.00000 0.50000 1.00000
  Ir4 Ir 0.00002 0.50001 0.75726 1.00000
  Ir5 Ir 0.50001 0.00001 0.75726 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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