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Ni2Ir4Rh5

Alexandria ALEX

Alex-ID: agm005677307 · Space group: P2/m (#10)

Basic Information

Formula
Ni2Ir4Rh5
Alex-ID
agm005677307
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
155.98
ų
Cell a
2.7051
Å
Cell b
6.9711
Å
Cell c
8.2783
Å
α angle
87.67
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2Ir4Rh5
Ni
2.00 · 18.2%
Ir
4.00 · 36.4%
Rh
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1614
eV/atom
Formation energy
0.1345
eV/atom
Corrected total energy
-82.2894
eV
Raw total energy
-82.2894
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
19.2481
Total magnetisation
-0.0027
μB

Additional Information

Prototype ID

A2B4C5_662_spg10

Decomposition

Ir2Rh5 NiIr

Computed at

2023-06-22 07:00:40.288678

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: agm005677307).

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 agm005677307
data_agm005677307
_cell_length_a     2.70510
_cell_length_b     6.97106
_cell_length_c     8.27826
_cell_angle_alpha  87.67412
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       155.97787
_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 0.00000 0.92246 0.62718 1.00000
  Ni2 Ni 0.00000 0.07754 0.37282 1.00000
  Ir1 Ir 0.50000 0.24617 0.59415 1.00000
  Ir2 Ir 0.50000 0.79147 0.86532 1.00000
  Ir3 Ir 0.50000 0.75383 0.40585 1.00000
  Ir4 Ir 0.50000 0.20853 0.13468 1.00000
  Rh1 Rh 0.00000 0.44112 0.33861 1.00000
  Rh2 Rh 0.00000 0.86138 0.13554 1.00000
  Rh3 Rh 0.00000 0.50000 0.00000 1.00000
  Rh4 Rh 0.00000 0.13862 0.86446 1.00000
  Rh5 Rh 0.00000 0.55888 0.66139 1.00000
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