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Ir3Os3Rh2

Alexandria ALEX

Alex-ID: agm005577352 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Ir3Os3Rh2
Alex-ID
agm005577352
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
117.71
ų
Cell a
2.7119
Å
Cell b
6.6941
Å
Cell c
6.6941
Å
α angle
104.39
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir3Os3Rh2
Ir
3.00 · 37.5%
Os
3.00 · 37.5%
Rh
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2260
eV/atom
Formation energy
0.2031
eV/atom
Corrected total energy
-73.3504
eV
Raw total energy
-73.3504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4343
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_299_spg38

Decomposition

Ir4Rh3 IrOs5 Ir3Rh4

Computed at

2023-06-06 04:18:08.633264

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: agm005577352).

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 agm005577352
data_agm005577352
_cell_length_a     2.71187
_cell_length_b     6.69406
_cell_length_c     6.69406
_cell_angle_alpha  104.39280
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       117.70603
_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 0.50000 0.96711 0.41339 1.00000
  Ir2 Ir 0.50000 0.41339 0.96711 1.00000
  Ir3 Ir 0.50000 0.69357 0.69357 1.00000
  Os1 Os 0.00000 0.04223 0.78539 1.00000
  Os2 Os 0.00000 0.78539 0.04223 1.00000
  Os3 Os 0.00000 0.17944 0.17944 1.00000
  Rh1 Rh 0.00000 0.58813 0.33073 1.00000
  Rh2 Rh 0.00000 0.33073 0.58814 1.00000
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