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Co2NiIr

Alexandria ALEX

Alex-ID: agm005603074 · Space group: Pnma (#62)

Basic Information

Formula
Co2NiIr
Alex-ID
agm005603074
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
192.56
ų
Cell a
4.4886
Å
Cell b
5.1251
Å
Cell c
8.3703
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2NiIr
Co
8.00 · 50.0%
Ni
4.00 · 25.0%
Ir
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0390
eV/atom
Formation energy
0.0231
eV/atom
Corrected total energy
-115.2003
eV
Raw total energy
-115.2003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
21.7396
Total magnetisation
17.8145
μB

Additional Information

Prototype ID

ABC2_280_spg62

Decomposition

NiIr Co

Computed at

2023-07-11 22:12:17.492191

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: agm005603074).

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 agm005603074
data_agm005603074
_cell_length_a     4.48861
_cell_length_b     5.12512
_cell_length_c     8.37031
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       192.55619
_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 0.74705 0.37505 0.00207 1.00000
  Co2 Co 0.75295 0.87505 0.99793 1.00000
  Co3 Co 0.25295 0.62495 0.50207 1.00000
  Co4 Co 0.24705 0.12495 0.49793 1.00000
  Co5 Co 0.25295 0.62495 0.99793 1.00000
  Co6 Co 0.24705 0.12495 0.00207 1.00000
  Co7 Co 0.74705 0.37505 0.49793 1.00000
  Co8 Co 0.75295 0.87505 0.50207 1.00000
  Ni1 Ni 0.91917 0.12914 0.25000 1.00000
  Ni2 Ni 0.58083 0.62914 0.75000 1.00000
  Ni3 Ni 0.08083 0.87086 0.75000 1.00000
  Ni4 Ni 0.41917 0.37086 0.25000 1.00000
  Ir1 Ir 0.42166 0.87613 0.25000 1.00000
  Ir2 Ir 0.07834 0.37613 0.75000 1.00000
  Ir3 Ir 0.57834 0.12387 0.75000 1.00000
  Ir4 Ir 0.92166 0.62387 0.25000 1.00000
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