Navigation

HEAS Data Platform · Materials Science Database

NiIr5

Alexandria ALEX

Alex-ID: agm010169985 · Space group: C2/m (#12)

Basic Information

Formula
NiIr5
Alex-ID
agm010169985
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
84.25
ų
Cell a
4.6834
Å
Cell b
4.6834
Å
Cell c
7.6099
Å
α angle
65.96
°
β angle
114.04
°
γ angle
146.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiIr5
Ni
1.00 · 16.7%
Ir
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
0.0182
eV/atom
Corrected total energy
-49.9794
eV
Raw total energy
-49.9794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9418
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5_2_spg8

Decomposition

NiIr Ir

Computed at

2025-04-16 16:50:38

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: agm010169985).

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 agm010169985
data_agm010169985
_cell_length_a     4.68339
_cell_length_b     4.68339
_cell_length_c     7.60988
_cell_angle_alpha  65.96471
_cell_angle_beta   114.03529
_cell_angle_gamma  146.09564
_cell_volume       84.24500
_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 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.16813 0.83187 0.33804 1.00000
  Ir2 Ir 0.83564 0.16436 0.17144 1.00000
  Ir3 Ir 0.50000 0.50000 0.00000 1.00000
  Ir4 Ir 0.16436 0.83564 0.82856 1.00000
  Ir5 Ir 0.83187 0.16813 0.66196 1.00000
Get direct link