NiIr22
Alexandria ALEXAlex-ID: agm006221902 · Space group: Fd-3m (#227)
Basic Information
Formula
NiIr22
Alex-ID
agm006221902
Elements
2
Sites
46
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
705.84
ų
Cell a
9.9940
Å
Cell b
9.9940
Å
Cell c
9.9940
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NiIr22
Ir
44.00 · 95.7%
Ni
2.00 · 4.3%
Energy & Stability
Energy above hull
0.4717
eV/atom
Formation energy
0.4689
eV/atom
Corrected total energy
-379.8822
eV
Raw total energy
-379.8822
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
69.9882
Total magnetisation
4.1818
μB
Additional Information
Prototype ID
AB22_0_spg227
Decomposition
NiIr Ir
Computed at
2023-11-03 10:49:39
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: agm006221902).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006221902
data_agm006221902
_cell_length_a 9.99401
_cell_length_b 9.99401
_cell_length_c 9.99401
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 705.83670
_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
Ir1 Ir 0.32286 0.55773 0.79655 1.00000
Ir2 Ir 0.32286 0.29655 0.05773 1.00000
Ir3 Ir 0.05773 0.82286 0.32286 1.00000
Ir4 Ir 0.79655 0.82286 0.32286 1.00000
Ir5 Ir 0.32286 0.55773 0.32286 1.00000
Ir6 Ir 0.32286 0.29655 0.32286 1.00000
Ir7 Ir 0.79655 0.82286 0.05773 1.00000
Ir8 Ir 0.05773 0.82286 0.79655 1.00000
Ir9 Ir 0.79655 0.55773 0.32286 1.00000
Ir10 Ir 0.05773 0.29655 0.32286 1.00000
Ir11 Ir 0.32286 0.82286 0.79655 1.00000
Ir12 Ir 0.32286 0.82286 0.05773 1.00000
Ir13 Ir 0.67714 0.70345 0.94227 1.00000
Ir14 Ir 0.67714 0.44227 0.20345 1.00000
Ir15 Ir 0.94227 0.17714 0.67714 1.00000
Ir16 Ir 0.20345 0.17714 0.67714 1.00000
Ir17 Ir 0.67714 0.17714 0.94227 1.00000
Ir18 Ir 0.67714 0.17714 0.20345 1.00000
Ir19 Ir 0.20345 0.44227 0.67714 1.00000
Ir20 Ir 0.94227 0.70345 0.67714 1.00000
Ir21 Ir 0.20345 0.17714 0.94227 1.00000
Ir22 Ir 0.94227 0.17714 0.20345 1.00000
Ir23 Ir 0.67714 0.70345 0.67714 1.00000
Ir24 Ir 0.67714 0.44227 0.67714 1.00000
Ir25 Ir 0.48858 0.26142 0.48858 1.00000
Ir26 Ir 0.76142 0.98858 0.76142 1.00000
Ir27 Ir 0.76142 0.26142 0.48858 1.00000
Ir28 Ir 0.48858 0.98858 0.76142 1.00000
Ir29 Ir 0.48858 0.26142 0.76142 1.00000
Ir30 Ir 0.76142 0.98858 0.48858 1.00000
Ir31 Ir 0.51142 0.01142 0.23858 1.00000
Ir32 Ir 0.23858 0.73858 0.51142 1.00000
Ir33 Ir 0.23858 0.01142 0.23858 1.00000
Ir34 Ir 0.51142 0.73858 0.51142 1.00000
Ir35 Ir 0.51142 0.73858 0.23858 1.00000
Ir36 Ir 0.23858 0.01142 0.51142 1.00000
Ir37 Ir 0.00000 0.00000 0.00000 1.00000
Ir38 Ir 0.00000 0.50000 0.50000 1.00000
Ir39 Ir 0.50000 0.50000 0.00000 1.00000
Ir40 Ir 0.00000 0.50000 0.00000 1.00000
Ir41 Ir 0.50000 0.50000 0.50000 1.00000
Ir42 Ir 0.50000 0.00000 0.00000 1.00000
Ir43 Ir 0.00000 0.00000 0.50000 1.00000
Ir44 Ir 0.50000 0.00000 0.50000 1.00000
Ni1 Ni 0.12500 0.62500 0.12500 1.00000
Ni2 Ni 0.87500 0.37500 0.87500 1.00000
