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IrRh

Alexandria ALEX

Alex-ID: agm017447189 · Space group: P2_1/m (#11)

Basic Information

Formula
IrRh
Alex-ID
agm017447189
Elements
2
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
172.24
ų
Cell a
5.4600
Å
Cell b
3.8458
Å
Cell c
8.2026
Å
α angle
90.00
°
β angle
89.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
IrRh
Ir
6.00 · 50.0%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0260
eV/atom
Formation energy
-0.0025
eV/atom
Corrected total energy
-97.3041
eV
Raw total energy
-97.3041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0181
eV
DOS at Fermi level
15.2117
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB_1816_spg11

Decomposition

Ir3Rh4 Ir4Rh3

Computed at

2025-04-15 08:36:20

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: agm017447189).

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 agm017447189
data_agm017447189
_cell_length_a     5.45996
_cell_length_b     3.84585
_cell_length_c     8.20257
_cell_angle_alpha  90.00000
_cell_angle_beta   89.87248
_cell_angle_gamma  90.00000
_cell_volume       172.23837
_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 0.12535 0.75000 0.91665 1.00000
  Ir2 Ir 0.87465 0.25000 0.08335 1.00000
  Ir3 Ir 0.62536 0.75000 0.25265 1.00000
  Ir4 Ir 0.37464 0.25000 0.74735 1.00000
  Ir5 Ir 0.37708 0.25000 0.41935 1.00000
  Ir6 Ir 0.62292 0.75000 0.58065 1.00000
  Rh1 Rh 0.87405 0.25000 0.75286 1.00000
  Rh2 Rh 0.12595 0.75000 0.24714 1.00000
  Rh3 Rh 0.37530 0.25000 0.08330 1.00000
  Rh4 Rh 0.62470 0.75000 0.91670 1.00000
  Rh5 Rh 0.12518 0.75000 0.58614 1.00000
  Rh6 Rh 0.87482 0.25000 0.41386 1.00000
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