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NiIrRh

Alexandria ALEX

Alex-ID: agm005587435 · Space group: Cmcm (#63)

Basic Information

Formula
NiIrRh
Alex-ID
agm005587435
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
80.30
ų
Cell a
4.3449
Å
Cell b
6.9615
Å
Cell c
2.7064
Å
α angle
78.80
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiIrRh
Ni
2.00 · 33.3%
Ir
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0821
eV/atom
Formation energy
0.0579
eV/atom
Corrected total energy
-43.6454
eV
Raw total energy
-43.6454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
11.4862
Total magnetisation
0.0037
μB

Additional Information

Prototype ID

ABC_284_spg63

Decomposition

IrRh6 Ni NiIr

Computed at

2023-06-17 22:51:10.016915

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: agm005587435).

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 agm005587435
data_agm005587435
_cell_length_a     4.34493
_cell_length_b     6.96153
_cell_length_c     2.70635
_cell_angle_alpha  78.79843
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       80.30052
_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 0.75000 0.94725 0.27717 1.00000
  Ni2 Ni 0.25000 0.05275 0.72283 1.00000
  Ir1 Ir 0.75000 0.26349 0.61847 1.00000
  Ir2 Ir 0.25000 0.73651 0.38153 1.00000
  Rh1 Rh 0.75000 0.61810 0.94149 1.00000
  Rh2 Rh 0.25000 0.38190 0.05851 1.00000
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