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HEAS Data Platform · Materials Science Database

Ni3IrRh

Alexandria ALEX

Alex-ID: agm005753940 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Ni3IrRh
Alex-ID
agm005753940
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
250.73
ų
Cell a
4.1873
Å
Cell b
4.6046
Å
Cell c
15.4684
Å
α angle
90.00
°
β angle
122.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni3IrRh
Ni
12.00 · 60.0%
Ir
4.00 · 20.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0647
eV/atom
Formation energy
0.0502
eV/atom
Corrected total energy
-133.2526
eV
Raw total energy
-133.2525
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
35.7052
Total magnetisation
13.0412
μB

Additional Information

Prototype ID

ABC3_5368_spg62

Decomposition

IrRh6 Ni NiIr

Computed at

2023-07-04 22:17:53.458604

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: agm005753940).

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 agm005753940
data_agm005753940
_cell_length_a     4.18733
_cell_length_b     4.60460
_cell_length_c     15.46843
_cell_angle_alpha  90.00000
_cell_angle_beta   122.78856
_cell_angle_gamma  90.00000
_cell_volume       250.72814
_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 0.25056 0.65829 0.50029 1.00000
  Ni2 Ni 0.24944 0.15829 0.99971 1.00000
  Ni3 Ni 0.74944 0.34171 0.49971 1.00000
  Ni4 Ni 0.75056 0.84171 0.00029 1.00000
  Ni5 Ni 0.85275 0.17357 0.80137 1.00000
  Ni6 Ni 0.64725 0.67357 0.69863 1.00000
  Ni7 Ni 0.14725 0.82643 0.19863 1.00000
  Ni8 Ni 0.35275 0.32643 0.30137 1.00000
  Ni9 Ni 0.54567 0.81946 0.39768 1.00000
  Ni10 Ni 0.95433 0.31946 0.10232 1.00000
  Ni11 Ni 0.45433 0.18054 0.60232 1.00000
  Ni12 Ni 0.04567 0.68054 0.89768 1.00000
  Ir1 Ir 0.85047 0.65409 0.30017 1.00000
  Ir2 Ir 0.64953 0.15409 0.19983 1.00000
  Ir3 Ir 0.14953 0.34591 0.69983 1.00000
  Ir4 Ir 0.35047 0.84591 0.80017 1.00000
  Rh1 Rh 0.43742 0.65498 0.09377 1.00000
  Rh2 Rh 0.06258 0.15498 0.40623 1.00000
  Rh3 Rh 0.56258 0.34502 0.90623 1.00000
  Rh4 Rh 0.93742 0.84502 0.59377 1.00000
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