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HEAS Data Platform · Materials Science Database

Ni2Ir

Alexandria ALEX

Alex-ID: agm005509928 · Space group: Pa-3 (#205)

Basic Information

Formula
Ni2Ir
Alex-ID
agm005509928
Elements
2
Sites
12
Space group
Pa-3 (#205)
Crystal system
cubic
Volume
182.93
ų
Cell a
5.6767
Å
Cell b
5.6767
Å
Cell c
5.6767
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2Ir
Ni
8.00 · 66.7%
Ir
4.00 · 33.3%

Energy & Stability

Energy above hull
0.9197
eV/atom
Formation energy
0.8985
eV/atom
Corrected total energy
-70.9332
eV
Raw total energy
-70.9332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.3154
Total magnetisation
1.7194
μB

Additional Information

Prototype ID

AB2_21_spg205

Decomposition

NiIr Ni

Computed at

2023-04-20 03:13:43

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: agm005509928).

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 agm005509928
data_agm005509928
_cell_length_a     5.67673
_cell_length_b     5.67673
_cell_length_c     5.67673
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       182.93453
_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 0.38280 0.38280 0.38280 1.00000
  Ni2 Ni 0.61720 0.61720 0.61720 1.00000
  Ni3 Ni 0.88280 0.11720 0.61720 1.00000
  Ni4 Ni 0.11720 0.88280 0.38280 1.00000
  Ni5 Ni 0.61720 0.88280 0.11720 1.00000
  Ni6 Ni 0.38280 0.11720 0.88280 1.00000
  Ni7 Ni 0.11720 0.61720 0.88280 1.00000
  Ni8 Ni 0.88280 0.38280 0.11720 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.50000 0.50000 0.00000 1.00000
  Ir3 Ir 0.50000 0.00000 0.50000 1.00000
  Ir4 Ir 0.00000 0.50000 0.50000 1.00000
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