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IrOs3Ru2

Alexandria ALEX

Alex-ID: agm005691759 · Space group: C2/m (#12)

Basic Information

Formula
IrOs3Ru2
Alex-ID
agm005691759
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
170.79
ų
Cell a
2.7378
Å
Cell b
7.7850
Å
Cell c
8.6983
Å
α angle
109.77
°
β angle
80.97
°
γ angle
100.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
IrOs3Ru2
Ir
2.00 · 16.7%
Os
6.00 · 50.0%
Ru
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0592
eV/atom
Formation energy
0.0278
eV/atom
Corrected total energy
-121.8708
eV
Raw total energy
-121.8708
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0352
eV
DOS at Fermi level
9.2501
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1402_spg12

Decomposition

Os5Ru IrOs5 IrRu3

Computed at

2023-08-29 20:51:02.315103

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: agm005691759).

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 agm005691759
data_agm005691759
_cell_length_a     2.73778
_cell_length_b     7.78501
_cell_length_c     8.69830
_cell_angle_alpha  109.77460
_cell_angle_beta   80.96734
_cell_angle_gamma  100.11658
_cell_volume       170.79208
_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 0.58287 0.01220 0.34681 1.00000
  Ir2 Ir 0.41713 0.98780 0.65319 1.00000
  Os1 Os 0.91722 0.73622 0.40210 1.00000
  Os2 Os 0.91917 0.23938 0.90192 1.00000
  Os3 Os 0.41863 0.48847 0.15072 1.00000
  Os4 Os 0.08278 0.26378 0.59790 1.00000
  Os5 Os 0.58137 0.51153 0.84928 1.00000
  Os6 Os 0.08083 0.76062 0.09808 1.00000
  Ru1 Ru 0.75131 0.38156 0.37835 1.00000
  Ru2 Ru 0.24869 0.61844 0.62165 1.00000
  Ru3 Ru 0.25237 0.12474 0.11991 1.00000
  Ru4 Ru 0.74763 0.87526 0.88009 1.00000
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