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Ni2IrRh6

Alexandria ALEX

Alex-ID: agm003494585 · Space group: R3m (#160)

Basic Information

Formula
Ni2IrRh6
Alex-ID
agm003494585
Elements
3
Sites
9
Space group
R3m (#160)
Crystal system
trigonal
Volume
147.94
ų
Cell a
5.2684
Å
Cell b
5.2684
Å
Cell c
6.8652
Å
α angle
67.44
°
β angle
67.44
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2IrRh6
Ni
2.00 · 22.2%
Ir
1.00 · 11.1%
Rh
6.00 · 66.7%

Energy & Stability

Energy above hull
0.5015
eV/atom
Formation energy
0.4886
eV/atom
Corrected total energy
-60.1401
eV
Raw total energy
-60.1401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.2421
Total magnetisation
-1.1471
μB

Additional Information

Prototype ID

AB2C6_723_spg160

Decomposition

IrRh6 Ni

Computed at

2022-03-01 09:39:17.431704

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: agm003494585).

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 agm003494585
data_agm003494585
_cell_length_a     5.26835
_cell_length_b     5.26835
_cell_length_c     6.86524
_cell_angle_alpha  67.43707
_cell_angle_beta   67.43707
_cell_angle_gamma  60.00000
_cell_volume       147.93919
_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 0.77174 0.77174 0.68477 1.00000
  Ni2 Ni 0.55779 0.55779 0.32664 1.00000
  Ir1 Ir 0.33512 0.33512 0.99464 1.00000
  Rh1 Rh 0.78166 0.26875 0.68083 1.00000
  Rh2 Rh 0.26875 0.78166 0.68083 1.00000
  Rh3 Rh 0.26875 0.26875 0.68083 1.00000
  Rh4 Rh 0.05676 0.56835 0.31813 1.00000
  Rh5 Rh 0.05676 0.05676 0.31813 1.00000
  Rh6 Rh 0.56835 0.05676 0.31813 1.00000
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