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Co2Ni2Ir

Alexandria ALEX

Alex-ID: agm002969944 · Space group: P4/mbm (#127)

Basic Information

Formula
Co2Ni2Ir
Alex-ID
agm002969944
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
119.49
ų
Cell a
6.7306
Å
Cell b
6.7306
Å
Cell c
2.6377
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2Ni2Ir
Ni
4.00 · 40.0%
Ir
2.00 · 20.0%
Co
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2375
eV/atom
Formation energy
0.2175
eV/atom
Corrected total energy
-67.1781
eV
Raw total energy
-67.1781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5899
Total magnetisation
11.3713
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

Co3Ni NiIr CoNi3

Computed at

2017-11-04 13:22:15

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: agm002969944).

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 agm002969944
data_agm002969944
_cell_length_a     6.73062
_cell_length_b     6.73062
_cell_length_c     2.63770
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       119.49105
_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 0.17610 0.67610 0.50000 1.00000
  Ni2 Ni 0.67610 0.82390 0.50000 1.00000
  Ni3 Ni 0.82390 0.32390 0.50000 1.00000
  Ni4 Ni 0.32390 0.17610 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.37913 0.87913 0.00000 1.00000
  Co2 Co 0.87913 0.62087 0.00000 1.00000
  Co3 Co 0.62087 0.12087 0.00000 1.00000
  Co4 Co 0.12087 0.37913 0.00000 1.00000
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