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Ni4IrRh5

Alexandria ALEX

Alex-ID: agm006116587 · Space group: Immm (#71)

Basic Information

Formula
Ni4IrRh5
Alex-ID
agm006116587
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
147.00
ų
Cell a
4.2135
Å
Cell b
6.2887
Å
Cell c
6.2888
Å
α angle
77.76
°
β angle
70.43
°
γ angle
70.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni4IrRh5
Ni
4.00 · 40.0%
Ir
1.00 · 10.0%
Rh
5.00 · 50.0%

Energy & Stability

Energy above hull
0.4415
eV/atom
Formation energy
0.4307
eV/atom
Corrected total energy
-64.4466
eV
Raw total energy
-64.4466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
18.5989
Total magnetisation
4.2142
μB

Additional Information

Prototype ID

AB4C5_507_spg71

Decomposition

IrRh6 Ni NiIr

Computed at

2023-10-17 17:31:16

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: agm006116587).

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 agm006116587
data_agm006116587
_cell_length_a     4.21354
_cell_length_b     6.28875
_cell_length_c     6.28875
_cell_angle_alpha  77.76032
_cell_angle_beta   70.42711
_cell_angle_gamma  70.42710
_cell_volume       146.99965
_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 0.25000 0.32898 0.67102 1.00000
  Ni2 Ni 0.58982 0.16018 0.16018 1.00000
  Ni3 Ni 0.91018 0.83982 0.83982 1.00000
  Ni4 Ni 0.25000 0.67102 0.32898 1.00000
  Ir1 Ir 0.25000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50780 0.57713 0.90727 1.00000
  Rh2 Rh 0.99220 0.09273 0.42287 1.00000
  Rh3 Rh 0.75000 0.50000 0.50000 1.00000
  Rh4 Rh 0.50780 0.90727 0.57713 1.00000
  Rh5 Rh 0.99220 0.42287 0.09273 1.00000
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