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Ir2Os3Rh

Alexandria ALEX

Alex-ID: agm005678554 · Space group: C2/m (#12)

Basic Information

Formula
Ir2Os3Rh
Alex-ID
agm005678554
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
175.34
ų
Cell a
2.7315
Å
Cell b
6.9560
Å
Cell c
9.6929
Å
α angle
103.56
°
β angle
90.00
°
γ angle
101.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir2Os3Rh
Ir
4.00 · 33.3%
Os
6.00 · 50.0%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1769
eV/atom
Formation energy
0.1559
eV/atom
Corrected total energy
-115.6548
eV
Raw total energy
-115.6548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
12.3048
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2223_spg12

Decomposition

Ir4Rh3 IrOs5 Ir5Rh2

Computed at

2023-08-24 14:52:15.930222

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: agm005678554).

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 agm005678554
data_agm005678554
_cell_length_a     2.73148
_cell_length_b     6.95597
_cell_length_c     9.69293
_cell_angle_alpha  103.55789
_cell_angle_beta   90.00000
_cell_angle_gamma  101.32305
_cell_volume       175.34468
_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 0.43068 0.86135 0.81032 1.00000
  Ir2 Ir 0.56932 0.13865 0.18968 1.00000
  Ir3 Ir 0.74159 0.48318 0.11741 1.00000
  Ir4 Ir 0.25841 0.51682 0.88259 1.00000
  Os1 Os 0.26067 0.52134 0.61536 1.00000
  Os2 Os 0.92709 0.85418 0.56802 1.00000
  Os3 Os 0.60244 0.20487 0.68872 1.00000
  Os4 Os 0.39756 0.79513 0.31128 1.00000
  Os5 Os 0.07291 0.14582 0.43198 1.00000
  Os6 Os 0.73933 0.47866 0.38464 1.00000
  Rh1 Rh 0.91358 0.82715 0.05148 1.00000
  Rh2 Rh 0.08642 0.17285 0.94852 1.00000
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