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Ir5Rh2

Alexandria ALEX

Alex-ID: agm010123733 · Space group: C2/m (#12)

Basic Information

Formula
Ir5Rh2
Alex-ID
agm010123733
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
100.89
ų
Cell a
4.7327
Å
Cell b
4.7327
Å
Cell c
6.1046
Å
α angle
82.62
°
β angle
82.62
°
γ angle
48.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir5Rh2
Ir
5.00 · 71.4%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
-0.0139
eV/atom
Corrected total energy
-59.1052
eV
Raw total energy
-59.1052
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4789
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_23_spg12

Decomposition

Ir5Rh2

Computed at

2024-04-23 19:39:45.688005

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: agm010123733).

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 agm010123733
data_agm010123733
_cell_length_a     4.73274
_cell_length_b     4.73274
_cell_length_c     6.10460
_cell_angle_alpha  82.61873
_cell_angle_beta   82.61873
_cell_angle_gamma  48.18348
_cell_volume       100.89261
_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 0.28642 0.28642 0.14311 1.00000
  Ir2 Ir 0.00000 0.00000 0.00000 1.00000
  Ir3 Ir 0.71358 0.71358 0.85689 1.00000
  Ir4 Ir 0.14435 0.14435 0.56915 1.00000
  Ir5 Ir 0.85565 0.85565 0.43085 1.00000
  Rh1 Rh 0.57105 0.57105 0.28406 1.00000
  Rh2 Rh 0.42895 0.42895 0.71594 1.00000
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