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Ni(IrRh3)2

Alexandria ALEX

Alex-ID: agm005656049 · Space group: P-1 (#2)

Basic Information

Formula
Ni(IrRh3)2
Alex-ID
agm005656049
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
126.13
ų
Cell a
4.6867
Å
Cell b
4.6954
Å
Cell c
6.7944
Å
α angle
83.47
°
β angle
96.63
°
γ angle
60.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni(IrRh3)2
Ni
1.00 · 11.1%
Ir
2.00 · 22.2%
Rh
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0554
eV/atom
Formation energy
0.0354
eV/atom
Corrected total energy
-67.2959
eV
Raw total energy
-67.2959
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
14.5239
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_290_spg8

Decomposition

IrRh6 NiIr

Computed at

2023-07-08 23:49:12.016270

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: agm005656049).

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 agm005656049
data_agm005656049
_cell_length_a     4.68666
_cell_length_b     4.69539
_cell_length_c     6.79443
_cell_angle_alpha  83.47324
_cell_angle_beta   96.62613
_cell_angle_gamma  60.06248
_cell_volume       126.12800
_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 0.50000 1.00000
  Ir1 Ir 0.43660 0.89378 0.83076 1.00000
  Ir2 Ir 0.56340 0.10622 0.16924 1.00000
  Rh1 Rh 0.22128 0.78123 0.17028 1.00000
  Rh2 Rh 0.88750 0.43978 0.16926 1.00000
  Rh3 Rh 0.77872 0.21877 0.82972 1.00000
  Rh4 Rh 0.11250 0.56022 0.83074 1.00000
  Rh5 Rh 0.33534 0.32798 0.49825 1.00000
  Rh6 Rh 0.66466 0.67202 0.50175 1.00000
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