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Ni5(IrRh2)2

Alexandria ALEX

Alex-ID: agm005672684 · Space group: C2/m (#12)

Basic Information

Formula
Ni5(IrRh2)2
Alex-ID
agm005672684
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
149.84
ų
Cell a
3.9142
Å
Cell b
6.1552
Å
Cell c
6.5430
Å
α angle
85.20
°
β angle
107.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni5(IrRh2)2
Ni
5.00 · 45.5%
Ir
2.00 · 18.2%
Rh
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2321
eV/atom
Formation energy
0.2173
eV/atom
Corrected total energy
-73.6574
eV
Raw total energy
-73.6574
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
19.9206
Total magnetisation
2.7392
μB

Additional Information

Prototype ID

A2B4C5_767_spg12

Decomposition

IrRh6 Ni NiIr

Computed at

2023-06-22 07:51:29.853303

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: agm005672684).

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 agm005672684
data_agm005672684
_cell_length_a     3.91417
_cell_length_b     6.15524
_cell_length_c     6.54305
_cell_angle_alpha  85.20441
_cell_angle_beta   107.40411
_cell_angle_gamma  90.00000
_cell_volume       149.84417
_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 0.77843 0.41555 0.55686 1.00000
  Ni2 Ni 0.22157 0.58445 0.44314 1.00000
  Ni3 Ni 0.89837 0.09892 0.79674 1.00000
  Ni4 Ni 0.50000 0.00000 0.00000 1.00000
  Ni5 Ni 0.10163 0.90108 0.20326 1.00000
  Ir1 Ir 0.41464 0.39187 0.82929 1.00000
  Ir2 Ir 0.58536 0.60813 0.17071 1.00000
  Rh1 Rh 0.26061 0.13352 0.52122 1.00000
  Rh2 Rh 0.93480 0.68355 0.86960 1.00000
  Rh3 Rh 0.73939 0.86648 0.47878 1.00000
  Rh4 Rh 0.06520 0.31645 0.13040 1.00000
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