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Ir2Rh5

Alexandria ALEX

Alex-ID: agm009596342 · Space group: C2/m (#12)

Basic Information

Formula
Ir2Rh5
Alex-ID
agm009596342
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
99.79
ų
Cell a
6.1085
Å
Cell b
6.1085
Å
Cell c
6.6903
Å
α angle
68.36
°
β angle
68.36
°
γ angle
25.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir2Rh5
Ir
2.00 · 28.6%
Rh
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.0240
eV/atom
Corrected total energy
-54.6474
eV
Raw total energy
-54.6474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2882
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_8_spg2

Decomposition

Ir2Rh5

Computed at

2024-10-09 13:45:15.361395

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: agm009596342).

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 agm009596342
data_agm009596342
_cell_length_a     6.10849
_cell_length_b     6.10849
_cell_length_c     6.69029
_cell_angle_alpha  68.35599
_cell_angle_beta   68.35599
_cell_angle_gamma  25.58183
_cell_volume       99.78651
_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 0.14408 0.14408 0.57011 1.00000
  Ir2 Ir 0.85592 0.85592 0.42989 1.00000
  Rh1 Rh 0.42900 0.42900 0.71228 1.00000
  Rh2 Rh 0.57100 0.57100 0.28772 1.00000
  Rh3 Rh 0.00000 0.00000 0.00000 1.00000
  Rh4 Rh 0.28722 0.28722 0.14294 1.00000
  Rh5 Rh 0.71278 0.71278 0.85706 1.00000
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