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Ni6Ir2Rh

Alexandria ALEX

Alex-ID: agm005674522 · Space group: C2/m (#12)

Basic Information

Formula
Ni6Ir2Rh
Alex-ID
agm005674522
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
226.65
ų
Cell a
5.2105
Å
Cell b
6.2956
Å
Cell c
11.2846
Å
α angle
142.24
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni6Ir2Rh
Ni
12.00 · 66.7%
Ir
4.00 · 22.2%
Rh
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2096
eV/atom
Formation energy
0.1944
eV/atom
Corrected total energy
-116.0540
eV
Raw total energy
-116.0540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
32.6769
Total magnetisation
10.4959
μB

Additional Information

Prototype ID

AB2C6_2022_spg12

Decomposition

IrRh6 Ni NiIr

Computed at

2023-07-09 00:21:23.783258

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: agm005674522).

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 agm005674522
data_agm005674522
_cell_length_a     5.21046
_cell_length_b     6.29564
_cell_length_c     11.28461
_cell_angle_alpha  142.24426
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       226.65449
_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 0.00014 0.24993 0.83328 1.00000
  Ni2 Ni 0.27271 0.22617 0.43480 1.00000
  Ni3 Ni 0.22717 0.27382 0.06516 1.00000
  Ni4 Ni 0.72717 0.22618 0.43484 1.00000
  Ni5 Ni 0.77271 0.27383 0.06520 1.00000
  Ni6 Ni 0.50014 0.25007 0.66672 1.00000
  Ni7 Ni 0.99986 0.75007 0.16672 1.00000
  Ni8 Ni 0.72729 0.77383 0.56520 1.00000
  Ni9 Ni 0.77283 0.72618 0.93484 1.00000
  Ni10 Ni 0.27283 0.77382 0.56516 1.00000
  Ni11 Ni 0.22729 0.72617 0.93480 1.00000
  Ni12 Ni 0.49986 0.74993 0.33328 1.00000
  Ir1 Ir 0.50001 0.20232 0.22823 1.00000
  Ir2 Ir 0.00001 0.29768 0.27177 1.00000
  Ir3 Ir 0.99999 0.70232 0.72823 1.00000
  Ir4 Ir 0.49999 0.79768 0.77177 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
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