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IrOs4Rh

Alexandria ALEX

Alex-ID: agm005446960 · Space group: F-43m (#216)

Basic Information

Formula
IrOs4Rh
Alex-ID
agm005446960
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
93.36
ų
Cell a
5.0921
Å
Cell b
5.0921
Å
Cell c
5.0921
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
IrOs4Rh
Ir
1.00 · 16.7%
Os
4.00 · 66.7%
Rh
1.00 · 16.7%

Energy & Stability

Energy above hull
0.8332
eV/atom
Formation energy
0.8167
eV/atom
Corrected total energy
-56.2310
eV
Raw total energy
-56.2310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1666
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Ir2Rh5 IrOs5 IrRh6

Computed at

2023-03-21 18:49:51.216966

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: agm005446960).

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 agm005446960
data_agm005446960
_cell_length_a     5.09209
_cell_length_b     5.09209
_cell_length_c     5.09209
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       93.36259
_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 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.87507 0.37498 0.37498 1.00000
  Os2 Os 0.37498 0.37498 0.87507 1.00000
  Os3 Os 0.37498 0.87507 0.37498 1.00000
  Os4 Os 0.37498 0.37498 0.37498 1.00000
  Rh1 Rh 0.75000 0.75000 0.75000 1.00000
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