Navigation

HEAS Data Platform · Materials Science Database

Ir4Rh5

Alexandria ALEX

Alex-ID: agm007848044 · Space group: I4/mmm (#139)

Basic Information

Formula
Ir4Rh5
Alex-ID
agm007848044
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
128.84
ų
Cell a
6.0909
Å
Cell b
6.0909
Å
Cell c
6.0909
Å
α angle
95.76
°
β angle
95.76
°
γ angle
143.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir4Rh5
Ir
4.00 · 44.4%
Rh
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-0.0170
eV/atom
Corrected total energy
-72.3540
eV
Raw total energy
-72.3539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8732
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_694_spg12

Decomposition

Ir3Rh4 Ir4Rh3

Computed at

2024-04-23 20:05:30.959904

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: agm007848044).

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 agm007848044
data_agm007848044
_cell_length_a     6.09091
_cell_length_b     6.09091
_cell_length_c     6.09091
_cell_angle_alpha  95.76453
_cell_angle_beta   95.76453
_cell_angle_gamma  143.04607
_cell_volume       128.84267
_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 0.66716 0.33284 0.00000 1.00000
  Ir2 Ir 0.66716 0.66716 0.33432 1.00000
  Ir3 Ir 0.33284 0.66716 0.00000 1.00000
  Ir4 Ir 0.33284 0.33284 0.66568 1.00000
  Rh1 Rh 0.00000 0.33050 0.33050 1.00000
  Rh2 Rh 0.00000 0.66950 0.66950 1.00000
  Rh3 Rh 0.00000 0.00000 0.00000 1.00000
  Rh4 Rh 0.66950 0.00000 0.66950 1.00000
  Rh5 Rh 0.33050 0.00000 0.33050 1.00000
Get direct link