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HEAS Data Platform · Materials Science Database

Co7Ni2Ir

Alexandria ALEX

Alex-ID: agm005835652 · Space group: C2/m (#12)

Basic Information

Formula
Co7Ni2Ir
Alex-ID
agm005835652
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
113.85
ų
Cell a
2.5440
Å
Cell b
7.5147
Å
Cell c
6.6867
Å
α angle
108.10
°
β angle
100.82
°
γ angle
70.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co7Ni2Ir
Co
7.00 · 70.0%
Ni
2.00 · 20.0%
Ir
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0541
eV/atom
Formation energy
0.0425
eV/atom
Corrected total energy
-69.8698
eV
Raw total energy
-69.8698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
12.9313
Total magnetisation
13.2567
μB

Additional Information

Prototype ID

AB2C7_330_spg12

Decomposition

Co3Ni NiIr Co

Computed at

2023-07-27 09:43:20.025279

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: agm005835652).

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 agm005835652
data_agm005835652
_cell_length_a     2.54400
_cell_length_b     7.51469
_cell_length_c     6.68669
_cell_angle_alpha  108.09887
_cell_angle_beta   100.81551
_cell_angle_gamma  70.22516
_cell_volume       113.85390
_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 0.10269 0.10038 0.40553 1.00000
  Co2 Co 0.89731 0.89962 0.59447 1.00000
  Co3 Co 0.29296 0.30846 0.20390 1.00000
  Co4 Co 0.70704 0.69154 0.79610 1.00000
  Co5 Co 0.19151 0.20634 0.79428 1.00000
  Co6 Co 0.80849 0.79366 0.20572 1.00000
  Co7 Co 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.40091 0.39898 0.59791 1.00000
  Ni2 Ni 0.59909 0.60102 0.40209 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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