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IrRh2

Alexandria ALEX

Alex-ID: agm013755485 · Space group: C2/m (#12)

Basic Information

Formula
IrRh2
Alex-ID
agm013755485
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
128.58
ų
Cell a
6.0982
Å
Cell b
6.0982
Å
Cell c
6.0902
Å
α angle
72.45
°
β angle
107.55
°
γ angle
143.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
IrRh2
Ir
3.00 · 33.3%
Rh
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-0.0110
eV/atom
Corrected total energy
-70.7906
eV
Raw total energy
-70.7906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4122
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_505_spg12

Decomposition

Ir3Rh4 Ir2Rh5

Computed at

2024-11-30 00:46:00.055142

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: agm013755485).

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 agm013755485
data_agm013755485
_cell_length_a     6.09824
_cell_length_b     6.09824
_cell_length_c     6.09018
_cell_angle_alpha  72.44975
_cell_angle_beta   107.55025
_cell_angle_gamma  143.21761
_cell_volume       128.58498
_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 0.55521 0.44479 0.33432 1.00000
  Ir2 Ir 0.00000 0.00000 0.00000 1.00000
  Ir3 Ir 0.44479 0.55521 0.66568 1.00000
  Rh1 Rh 0.77898 0.22102 0.66525 1.00000
  Rh2 Rh 0.22102 0.77898 0.33475 1.00000
  Rh3 Rh 0.33451 0.66549 0.99815 1.00000
  Rh4 Rh 0.89041 0.10959 0.33128 1.00000
  Rh5 Rh 0.10959 0.89041 0.66872 1.00000
  Rh6 Rh 0.66549 0.33451 0.00185 1.00000
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