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Cu(Ni4Ir)2

Alexandria ALEX

Alex-ID: agm005990030 · Space group: Immm (#71)

Basic Information

Formula
Cu(Ni4Ir)2
Alex-ID
agm005990030
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
134.51
ų
Cell a
4.0875
Å
Cell b
5.5947
Å
Cell c
6.8263
Å
α angle
114.19
°
β angle
107.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu(Ni4Ir)2
Cu
1.00 · 9.1%
Ni
8.00 · 72.7%
Ir
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1911
eV/atom
Formation energy
0.1795
eV/atom
Corrected total energy
-66.1790
eV
Raw total energy
-66.1789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
16.8148
Total magnetisation
5.5631
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

NiIr Cu Ni

Computed at

2023-10-20 07:27:42

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: agm005990030).

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 agm005990030
data_agm005990030
_cell_length_a     4.08747
_cell_length_b     5.59466
_cell_length_c     6.82628
_cell_angle_alpha  114.19033
_cell_angle_beta   107.42143
_cell_angle_gamma  89.99999
_cell_volume       134.50753
_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
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Ni1 Ni 0.64131 0.85830 0.28263 1.00000
  Ni2 Ni 0.35870 0.57568 0.71739 1.00000
  Ni3 Ni 0.16684 0.16685 0.33369 1.00000
  Ni4 Ni 1.00000 0.27905 1.00000 1.00000
  Ni5 Ni 0.83316 0.83315 0.66631 1.00000
  Ni6 Ni 0.64130 0.42432 0.28261 1.00000
  Ni7 Ni 0.35869 0.14170 0.71737 1.00000
  Ni8 Ni 0.00000 0.72095 0.00000 1.00000
  Ir1 Ir 0.19161 0.69160 0.38321 1.00000
  Ir2 Ir 0.80839 0.30840 0.61679 1.00000
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