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In(NiIr)2

Alexandria ALEX

Alex-ID: agm002348895 · Space group: P4/mbm (#127)

Basic Information

Formula
In(NiIr)2
Alex-ID
agm002348895
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
148.05
ų
Cell a
2.8552
Å
Cell b
7.2009
Å
Cell c
7.2007
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In(NiIr)2
Ni
4.00 · 40.0%
Ir
4.00 · 40.0%
In
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2557
eV/atom
Formation energy
0.1771
eV/atom
Corrected total energy
-62.3476
eV
Raw total energy
-62.3476
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0159
eV
DOS at Fermi level
12.8733
Total magnetisation
-0.0029
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

NiIr InNi Ir

Computed at

2019-02-14 03:46:23

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: agm002348895).

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 agm002348895
data_agm002348895
_cell_length_a     2.85525
_cell_length_b     7.20088
_cell_length_c     7.20072
_cell_angle_alpha  90.00017
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       148.04892
_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 0.83393 0.66609 1.00000
  Ni2 Ni 0.50000 0.33392 0.83390 1.00000
  Ni3 Ni 0.50000 0.16607 0.33393 1.00000
  Ni4 Ni 0.50000 0.66611 0.16610 1.00000
  Ir1 Ir 0.00000 0.13035 0.63035 1.00000
  Ir2 Ir 0.00000 0.63036 0.86966 1.00000
  Ir3 Ir 0.00000 0.36967 0.13035 1.00000
  Ir4 Ir 0.00000 0.86966 0.36967 1.00000
  In1 In 0.00000 0.50001 0.50001 1.00000
  In2 In 0.00000 1.00000 0.00001 1.00000
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