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Co3(NiIr2)2

Alexandria ALEX

Alex-ID: agm005642369 · Space group: C2/m (#12)

Basic Information

Formula
Co3(NiIr2)2
Alex-ID
agm005642369
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
114.97
ų
Cell a
2.6767
Å
Cell b
6.9921
Å
Cell c
6.9278
Å
α angle
114.82
°
β angle
101.17
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3(NiIr2)2
Co
3.00 · 33.3%
Ni
2.00 · 22.2%
Ir
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0703
eV/atom
Formation energy
0.0561
eV/atom
Corrected total energy
-67.8780
eV
Raw total energy
-67.8780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
13.2622
Total magnetisation
7.0501
μB

Additional Information

Prototype ID

A2B3C4_775_spg12

Decomposition

NiIr Co Ir

Computed at

2023-06-30 19:34:53.728841

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: agm005642369).

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 agm005642369
data_agm005642369
_cell_length_a     2.67667
_cell_length_b     6.99205
_cell_length_c     6.92783
_cell_angle_alpha  114.81821
_cell_angle_beta   101.16833
_cell_angle_gamma  89.98878
_cell_volume       114.97407
_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 0.14826 0.67006 0.29669 1.00000
  Co2 Co 0.85174 0.32994 0.70331 1.00000
  Co3 Co 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.66699 0.99467 0.33443 1.00000
  Ni2 Ni 0.33301 0.00533 0.66557 1.00000
  Ir1 Ir 0.48309 0.67032 0.96566 1.00000
  Ir2 Ir 0.18721 0.32604 0.37422 1.00000
  Ir3 Ir 0.51691 0.32968 0.03434 1.00000
  Ir4 Ir 0.81279 0.67396 0.62578 1.00000
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