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NiIr6Rh5

Alexandria ALEX

Alex-ID: agm006134751 · Space group: Immm (#71)

Basic Information

Formula
NiIr6Rh5
Alex-ID
agm006134751
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
169.90
ų
Cell a
3.8371
Å
Cell b
7.1847
Å
Cell c
7.1847
Å
α angle
106.56
°
β angle
105.48
°
γ angle
105.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiIr6Rh5
Ni
1.00 · 8.3%
Ir
6.00 · 50.0%
Rh
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0482
eV/atom
Formation energy
0.0192
eV/atom
Corrected total energy
-95.4770
eV
Raw total energy
-95.4770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.8384
Total magnetisation
-0.0041
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Ir3Rh4 Ir4Rh3 NiIr

Computed at

2023-09-02 16:11:27.512146

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: agm006134751).

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 agm006134751
data_agm006134751
_cell_length_a     3.83712
_cell_length_b     7.18472
_cell_length_c     7.18472
_cell_angle_alpha  106.56036
_cell_angle_beta   105.47824
_cell_angle_gamma  105.47823
_cell_volume       169.89537
_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
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.24847 0.08305 0.41384 1.00000
  Ir2 Ir 0.75153 0.58616 0.91695 1.00000
  Ir3 Ir 0.74745 0.24757 0.24757 1.00000
  Ir4 Ir 0.25255 0.75243 0.75243 1.00000
  Ir5 Ir 0.24847 0.41384 0.08305 1.00000
  Ir6 Ir 0.75153 0.91695 0.58616 1.00000
  Rh1 Rh 0.50000 0.16653 0.83347 1.00000
  Rh2 Rh 1.00000 0.33185 0.66815 1.00000
  Rh3 Rh 0.50000 0.50000 0.50000 1.00000
  Rh4 Rh 0.00000 0.66815 0.33185 1.00000
  Rh5 Rh 0.50000 0.83347 0.16653 1.00000
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