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IrRh5

Alexandria ALEX

Alex-ID: agm014258504 · Space group: P-1 (#2)

Basic Information

Formula
IrRh5
Alex-ID
agm014258504
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
170.71
ų
Cell a
4.7052
Å
Cell b
5.4451
Å
Cell c
7.1934
Å
α angle
100.93
°
β angle
109.00
°
γ angle
90.01
°

Composition

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

Energy & Stability

Energy above hull
0.0173
eV/atom
Formation energy
-0.0006
eV/atom
Corrected total energy
-91.2434
eV
Raw total energy
-91.2434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
14.6403
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_201_spg12

Decomposition

IrRh6 Ir2Rh5

Computed at

2024-10-26 01:20:41.512789

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: agm014258504).

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 agm014258504
data_agm014258504
_cell_length_a     4.70519
_cell_length_b     5.44507
_cell_length_c     7.19341
_cell_angle_alpha  100.92512
_cell_angle_beta   109.00254
_cell_angle_gamma  90.00715
_cell_volume       170.71408
_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 0.75016 0.12354 0.00043 1.00000
  Ir2 Ir 0.24984 0.87646 0.99957 1.00000
  Rh1 Rh 0.24720 0.20754 0.33171 1.00000
  Rh2 Rh 0.74977 0.62541 0.99953 1.00000
  Rh3 Rh 0.24841 0.54239 0.66711 1.00000
  Rh4 Rh 0.74732 0.95855 0.33245 1.00000
  Rh5 Rh 0.25268 0.04145 0.66755 1.00000
  Rh6 Rh 0.75159 0.45761 0.33289 1.00000
  Rh7 Rh 0.25023 0.37459 0.00047 1.00000
  Rh8 Rh 0.75280 0.79246 0.66829 1.00000
  Rh9 Rh 0.25169 0.70914 0.33357 1.00000
  Rh10 Rh 0.74831 0.29086 0.66643 1.00000
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