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Co5Ni5Ir2

Alexandria ALEX

Alex-ID: agm005666397 · Space group: C2/m (#12)

Basic Information

Formula
Co5Ni5Ir2
Alex-ID
agm005666397
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
139.57
ų
Cell a
3.6396
Å
Cell b
7.5546
Å
Cell c
5.6896
Å
α angle
98.38
°
β angle
71.35
°
γ angle
76.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co5Ni5Ir2
Co
5.00 · 41.7%
Ni
5.00 · 41.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0549
eV/atom
Formation energy
0.0364
eV/atom
Corrected total energy
-81.8235
eV
Raw total energy
-81.8235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
16.1514
Total magnetisation
12.4352
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Co3Ni NiIr CoNi3

Computed at

2023-06-18 21:58:44.172195

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: agm005666397).

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 agm005666397
data_agm005666397
_cell_length_a     3.63960
_cell_length_b     7.55457
_cell_length_c     5.68960
_cell_angle_alpha  98.38030
_cell_angle_beta   71.34633
_cell_angle_gamma  76.06107
_cell_volume       139.57093
_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
  Co1 Co 0.67233 0.24086 0.41449 1.00000
  Co2 Co 0.00915 0.24190 0.73980 1.00000
  Co3 Co 0.99085 0.75810 0.26020 1.00000
  Co4 Co 0.32767 0.75914 0.58551 1.00000
  Co5 Co 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.66068 0.76059 0.91804 1.00000
  Ni3 Ni 0.33334 0.00100 0.33233 1.00000
  Ni4 Ni 0.66666 0.99900 0.66767 1.00000
  Ni5 Ni 0.33932 0.23941 0.08196 1.00000
  Ir1 Ir 0.33802 0.49834 0.82561 1.00000
  Ir2 Ir 0.66198 0.50166 0.17439 1.00000
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