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Ir3Ru2

Alexandria ALEX

Alex-ID: agm005507559 · Space group: Fdd2 (#43)

Basic Information

Formula
Ir3Ru2
Alex-ID
agm005507559
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
145.29
ų
Cell a
8.1433
Å
Cell b
7.1551
Å
Cell c
5.1277
Å
α angle
81.24
°
β angle
60.27
°
γ angle
38.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir3Ru2
Ir
6.00 · 60.0%
Ru
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1853
eV/atom
Formation energy
0.1360
eV/atom
Corrected total energy
-88.9098
eV
Raw total energy
-88.9098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0245
eV
DOS at Fermi level
9.0860
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

IrRu Ir4Ru

Computed at

2023-03-20 12:39:59.923907

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: agm005507559).

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 agm005507559
data_agm005507559
_cell_length_a     8.14326
_cell_length_b     7.15513
_cell_length_c     5.12769
_cell_angle_alpha  81.23898
_cell_angle_beta   60.27387
_cell_angle_gamma  38.48714
_cell_volume       145.28643
_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 0.46139 0.33981 0.47499 1.00000
  Ir2 Ir 0.72381 0.47499 0.33981 1.00000
  Ir3 Ir 0.91019 0.78861 0.52619 1.00000
  Ir4 Ir 0.77501 0.52619 0.78861 1.00000
  Ir5 Ir 0.07778 0.92222 0.92222 1.00000
  Ir6 Ir 0.32778 0.17222 0.17222 1.00000
  Ru1 Ru 0.55108 0.35556 0.90742 1.00000
  Ru2 Ru 0.18595 0.90742 0.35556 1.00000
  Ru3 Ru 0.89444 0.69892 0.06405 1.00000
  Ru4 Ru 0.34258 0.06405 0.69892 1.00000
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