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Ni3(Ir2Rh)2

Alexandria ALEX

Alex-ID: agm005651712 · Space group: P-1 (#2)

Basic Information

Formula
Ni3(Ir2Rh)2
Alex-ID
agm005651712
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
141.18
ų
Cell a
4.2313
Å
Cell b
6.2077
Å
Cell c
6.3502
Å
α angle
67.45
°
β angle
70.84
°
γ angle
70.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni3(Ir2Rh)2
Ni
3.00 · 33.3%
Ir
4.00 · 44.4%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.4804
eV/atom
Formation energy
0.4507
eV/atom
Corrected total energy
-63.4421
eV
Raw total energy
-63.4421
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
13.7602
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1201_spg2

Decomposition

Ir3Rh4 Ir2Rh5 NiIr

Computed at

2023-06-27 18:09:41.059426

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: agm005651712).

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 agm005651712
data_agm005651712
_cell_length_a     4.23127
_cell_length_b     6.20774
_cell_length_c     6.35018
_cell_angle_alpha  67.44927
_cell_angle_beta   70.83947
_cell_angle_gamma  70.30239
_cell_volume       141.18290
_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 0.26112 0.59262 0.88246 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Ni3 Ni 0.73888 0.40738 0.11754 1.00000
  Ir1 Ir 0.35643 0.16934 0.11996 1.00000
  Ir2 Ir 0.64357 0.83066 0.88004 1.00000
  Ir3 Ir 0.18730 0.02849 0.59897 1.00000
  Ir4 Ir 0.81270 0.97151 0.40103 1.00000
  Rh1 Rh 0.46455 0.70229 0.35715 1.00000
  Rh2 Rh 0.53545 0.29771 0.64285 1.00000
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