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NiIr2RuRh2

Alexandria ALEX

Alex-ID: agm004746591 · Space group: P2_1/m (#11)

Basic Information

Formula
NiIr2RuRh2
Alex-ID
agm004746591
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
171.65
ų
Cell a
5.3066
Å
Cell b
5.0310
Å
Cell c
6.4863
Å
α angle
97.59
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiIr2RuRh2
Ni
2.00 · 16.7%
Ir
4.00 · 33.3%
Ru
2.00 · 16.7%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2780
eV/atom
Formation energy
0.2451
eV/atom
Corrected total energy
-92.0280
eV
Raw total energy
-92.0280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
15.8506
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

ABC2D2_305_spg11

Decomposition

IrRh6 Ir2Rh5 NiIr IrRu3

Computed at

2022-07-11 12:49:42.745727

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: agm004746591).

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 agm004746591
data_agm004746591
_cell_length_a     5.30656
_cell_length_b     5.03105
_cell_length_c     6.48633
_cell_angle_alpha  97.59211
_cell_angle_beta   90.00002
_cell_angle_gamma  89.99999
_cell_volume       171.65118
_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 0.29573 0.85396 1.00000
  Ni2 Ni 0.25000 0.70427 0.14604 1.00000
  Ir1 Ir 0.25000 0.00269 0.49510 1.00000
  Ir2 Ir 0.25000 0.50447 0.49533 1.00000
  Ir3 Ir 0.75000 0.99731 0.50490 1.00000
  Ir4 Ir 0.75000 0.49553 0.50467 1.00000
  Ru1 Ru 0.25000 0.30128 0.84943 1.00000
  Ru2 Ru 0.75000 0.69872 0.15057 1.00000
  Rh1 Rh 0.50014 0.19959 0.18196 1.00000
  Rh2 Rh 0.99986 0.19959 0.18196 1.00000
  Rh3 Rh 0.00014 0.80041 0.81804 1.00000
  Rh4 Rh 0.49986 0.80041 0.81804 1.00000
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