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IrRh5

Alexandria ALEX

Alex-ID: agm037758652 · Space group: P2/m (#10)

Basic Information

Formula
IrRh5
Alex-ID
agm037758652
Elements
2
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
170.78
ų
Cell a
5.4508
Å
Cell b
4.7071
Å
Cell c
6.6562
Å
α angle
89.94
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
IrRh5
Ir
2.00 · 16.7%
Rh
10.00 · 83.3%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
0.0025
eV/atom
Corrected total energy
-91.2064
eV
Raw total energy
-91.2064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
15.6865
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_1801_spg123

Decomposition

IrRh6 Ir2Rh5

Computed at

2024-11-02 21:55:35.116934

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: agm037758652).

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 agm037758652
data_agm037758652
_cell_length_a     5.45078
_cell_length_b     4.70709
_cell_length_c     6.65624
_cell_angle_alpha  89.94463
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       170.78098
_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 0.00000 0.83604 0.33419 1.00000
  Ir2 Ir 0.00000 0.16396 0.66581 1.00000
  Rh1 Rh 0.24795 0.33350 0.33388 1.00000
  Rh2 Rh 0.75119 0.00000 0.00000 1.00000
  Rh3 Rh 0.75205 0.66650 0.66612 1.00000
  Rh4 Rh 0.75205 0.33350 0.33388 1.00000
  Rh5 Rh 0.24795 0.66650 0.66612 1.00000
  Rh6 Rh 0.24881 0.00000 0.00000 1.00000
  Rh7 Rh 0.00000 0.50000 0.00000 1.00000
  Rh8 Rh 0.50000 0.50000 0.00000 1.00000
  Rh9 Rh 0.50000 0.83223 0.33277 1.00000
  Rh10 Rh 0.50000 0.16777 0.66723 1.00000
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