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Ir2Ru4Rh5

Alexandria ALEX

Alex-ID: agm005665393 · Space group: Pm (#6)

Basic Information

Formula
Ir2Ru4Rh5
Alex-ID
agm005665393
Elements
3
Sites
11
Space group
Pm (#6)
Crystal system
monoclinic
Volume
164.73
ų
Cell a
4.6849
Å
Cell b
5.3990
Å
Cell c
7.2299
Å
α angle
90.00
°
β angle
64.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir2Ru4Rh5
Ir
2.00 · 18.2%
Ru
4.00 · 36.4%
Rh
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2113
eV/atom
Formation energy
0.1773
eV/atom
Corrected total energy
-89.6327
eV
Raw total energy
-89.6327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.7976
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_1059_spg6

Decomposition

Rh IrRu3 IrRh6

Computed at

2023-06-22 12:30:19.219940

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: agm005665393).

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 agm005665393
data_agm005665393
_cell_length_a     4.68491
_cell_length_b     5.39901
_cell_length_c     7.22991
_cell_angle_alpha  89.99958
_cell_angle_beta   64.26546
_cell_angle_gamma  89.99993
_cell_volume       164.73420
_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 0.78055 0.99999 0.33703 1.00000
  Ir2 Ir 0.22160 0.00001 0.66251 1.00000
  Ru1 Ru 0.72692 0.75080 0.66647 1.00000
  Ru2 Ru 0.27943 0.26241 0.33020 1.00000
  Ru3 Ru 0.27942 0.73761 0.33021 1.00000
  Ru4 Ru 0.72693 0.24921 0.66645 1.00000
  Rh1 Rh 0.21789 0.50001 0.66798 1.00000
  Rh2 Rh 0.16622 0.25624 0.00110 1.00000
  Rh3 Rh 0.66546 0.99999 0.00323 1.00000
  Rh4 Rh 0.16622 0.74375 0.00110 1.00000
  Rh5 Rh 0.76944 0.49998 0.33372 1.00000
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