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Ir4Rh

Alexandria ALEX

Alex-ID: agm005528263 · Space group: I-43m (#217)

Alexandria Database API

Basic Information

Formula
Ir4Rh
Alex-ID
agm005528263
Elements
2
Sites
20
Space group
I-43m (#217)
Crystal system
cubic
Volume
330.91
ų
Cell a
7.5470
Å
Cell b
7.5470
Å
Cell c
7.5470
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir4Rh
Ir
16.00 · 80.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.6756
eV/atom
Formation energy
0.6561
eV/atom
Corrected total energy
-158.0591
eV
Raw total energy
-158.0591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.4275
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4_41_spg217

Decomposition

Ir8Rh Ir5Rh2

Computed at

2023-10-29 07:17:11

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: agm005528263).

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 agm005528263
data_agm005528263
_cell_length_a     7.54704
_cell_length_b     7.54704
_cell_length_c     7.54704
_cell_angle_alpha  109.47118
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       330.90835
_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 0.32282 0.00000 0.00000 1.00000
  Ir2 Ir 0.67718 0.67718 0.67718 1.00000
  Ir3 Ir 1.00000 1.00000 0.32282 1.00000
  Ir4 Ir 1.00000 0.32282 1.00000 1.00000
  Ir5 Ir 0.34955 0.34955 1.00000 1.00000
  Ir6 Ir 0.65045 0.65045 0.00000 1.00000
  Ir7 Ir 0.34955 1.00000 0.34955 1.00000
  Ir8 Ir 0.65045 0.00000 0.65045 1.00000
  Ir9 Ir 0.00000 0.65045 0.65045 1.00000
  Ir10 Ir 1.00000 0.34955 0.34955 1.00000
  Ir11 Ir 0.75000 0.25000 0.50000 1.00000
  Ir12 Ir 0.25000 0.75000 0.50000 1.00000
  Ir13 Ir 0.25000 0.50000 0.75000 1.00000
  Ir14 Ir 0.75000 0.50000 0.25000 1.00000
  Ir15 Ir 0.50000 0.25000 0.75000 1.00000
  Ir16 Ir 0.50000 0.75000 0.25000 1.00000
  Rh1 Rh 0.66137 0.00000 0.00000 1.00000
  Rh2 Rh 0.33863 0.33863 0.33863 1.00000
  Rh3 Rh 1.00000 1.00000 0.66137 1.00000
  Rh4 Rh 1.00000 0.66137 1.00000 1.00000
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