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IrRh2

Alexandria ALEX

Alex-ID: agm079040171 · Space group: Amm2 (#38)

Basic Information

Formula
IrRh2
Alex-ID
agm079040171
Elements
2
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
171.46
ų
Cell a
6.0904
Å
Cell b
6.0904
Å
Cell c
7.7066
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
IrRh2
Ir
4.00 · 33.3%
Rh
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0135
eV/atom
Formation energy
-0.0118
eV/atom
Corrected total energy
-94.3977
eV
Raw total energy
-94.3977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
12.1221
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_9796_spg38

Decomposition

Ir3Rh4 Ir2Rh5

Computed at

2025-04-01 18:19:19

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: agm079040171).

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 agm079040171
data_agm079040171
_cell_length_a     6.09038
_cell_length_b     6.09038
_cell_length_c     7.70656
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.14385
_cell_volume       171.45962
_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 0.45702 0.54298 0.24840 1.00000
  Ir2 Ir 0.45702 0.54298 0.75160 1.00000
  Ir3 Ir 0.95528 0.04472 0.00000 1.00000
  Ir4 Ir 0.29194 0.70806 0.00000 1.00000
  Rh1 Rh 0.12193 0.87807 0.24906 1.00000
  Rh2 Rh 0.12193 0.87807 0.75094 1.00000
  Rh3 Rh 0.79201 0.20799 0.24868 1.00000
  Rh4 Rh 0.79201 0.20799 0.75132 1.00000
  Rh5 Rh 0.95671 0.04329 0.50000 1.00000
  Rh6 Rh 0.29110 0.70890 0.50000 1.00000
  Rh7 Rh 0.62325 0.37675 0.50000 1.00000
  Rh8 Rh 0.62374 0.37626 0.00000 1.00000
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