Navigation

HEAS Data Platform · Materials Science Database

Ni3Ir

Alexandria ALEX

Alex-ID: agm010167196 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
Ni3Ir
Alex-ID
agm010167196
Elements
2
Sites
24
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
296.45
ų
Cell a
6.7946
Å
Cell b
6.7946
Å
Cell c
7.4148
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni3Ir
Ni
18.00 · 75.0%
Ir
6.00 · 25.0%

Energy & Stability

Energy above hull
0.1795
eV/atom
Formation energy
0.1636
eV/atom
Corrected total energy
-153.3494
eV
Raw total energy
-153.3494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
19.6059
Total magnetisation
18.9429
μB

Additional Information

Prototype ID

AB3_102_spg165

Decomposition

NiIr Ni

Computed at

2024-07-11 05:08:39.899798

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: agm010167196).

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 agm010167196
data_agm010167196
_cell_length_a     6.79457
_cell_length_b     6.79457
_cell_length_c     7.41477
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       296.45024
_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 0.00000 0.29042 1.00000
  Ni2 Ni 0.00000 0.00000 0.79042 1.00000
  Ni3 Ni 0.66667 0.33333 0.04058 1.00000
  Ni4 Ni 0.33333 0.66667 0.54058 1.00000
  Ni5 Ni 0.66667 0.33333 0.54058 1.00000
  Ni6 Ni 0.33333 0.66667 0.04058 1.00000
  Ni7 Ni 0.30277 0.00000 0.62285 1.00000
  Ni8 Ni 0.00000 0.30277 0.62285 1.00000
  Ni9 Ni 0.69723 0.69723 0.62285 1.00000
  Ni10 Ni 0.69723 0.00000 0.12285 1.00000
  Ni11 Ni 0.00000 0.69723 0.12285 1.00000
  Ni12 Ni 0.30277 0.30277 0.12285 1.00000
  Ni13 Ni 0.69407 0.00000 0.45114 1.00000
  Ni14 Ni 0.00000 0.69407 0.45114 1.00000
  Ni15 Ni 0.30593 0.30593 0.45114 1.00000
  Ni16 Ni 0.30593 0.00000 0.95114 1.00000
  Ni17 Ni 0.00000 0.30593 0.95114 1.00000
  Ni18 Ni 0.69407 0.69407 0.95114 1.00000
  Ir1 Ir 0.36922 0.00000 0.28670 1.00000
  Ir2 Ir 0.00000 0.36922 0.28670 1.00000
  Ir3 Ir 0.63078 0.63078 0.28670 1.00000
  Ir4 Ir 0.63078 0.00000 0.78670 1.00000
  Ir5 Ir 0.00000 0.63078 0.78670 1.00000
  Ir6 Ir 0.36922 0.36922 0.78670 1.00000
Get direct link