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Ir2OsRh4

Alexandria ALEX

Alex-ID: agm005877804 · Space group: Cmmm (#65)

Basic Information

Formula
Ir2OsRh4
Alex-ID
agm005877804
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
217.11
ų
Cell a
5.3714
Å
Cell b
5.3714
Å
Cell c
7.5254
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir2OsRh4
Ir
4.00 · 28.6%
Os
2.00 · 14.3%
Rh
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2226
eV/atom
Formation energy
0.1994
eV/atom
Corrected total energy
-113.9238
eV
Raw total energy
-113.9238
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
13.1943
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_711_spg65

Decomposition

Ir2Rh5 IrOs5 Ir3Rh4

Computed at

2023-10-15 15:49:04

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: agm005877804).

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 agm005877804
data_agm005877804
_cell_length_a     5.37137
_cell_length_b     5.37137
_cell_length_c     7.52540
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.64311
_cell_volume       217.10600
_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 0.74720 0.25273 0.00000 1.00000
  Ir2 Ir 0.25280 0.74727 0.00000 1.00000
  Ir3 Ir 0.74727 0.25280 0.50000 1.00000
  Ir4 Ir 0.25273 0.74720 0.50000 1.00000
  Os1 Os 0.50000 0.50000 0.75000 1.00000
  Os2 Os 0.50000 0.50000 0.25000 1.00000
  Rh1 Rh 0.75811 0.75810 0.00000 1.00000
  Rh2 Rh 0.24189 0.24190 0.00000 1.00000
  Rh3 Rh 0.24190 0.24189 0.50000 1.00000
  Rh4 Rh 0.75810 0.75811 0.50000 1.00000
  Rh5 Rh 0.00000 0.50000 0.75001 1.00000
  Rh6 Rh 0.50000 0.00000 0.74999 1.00000
  Rh7 Rh 0.00000 0.50000 0.24999 1.00000
  Rh8 Rh 0.50000 0.00000 0.25001 1.00000
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