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HEAS Data Platform · Materials Science Database

Co2Ni3Ir

Alexandria ALEX

Alex-ID: agm005663547 · Space group: C2/m (#12)

Basic Information

Formula
Co2Ni3Ir
Alex-ID
agm005663547
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
140.01
ų
Cell a
2.5805
Å
Cell b
7.8617
Å
Cell c
7.8852
Å
α angle
63.11
°
β angle
80.58
°
γ angle
80.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2Ni3Ir
Co
4.00 · 33.3%
Ni
6.00 · 50.0%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0504
eV/atom
Formation energy
0.0328
eV/atom
Corrected total energy
-80.5268
eV
Raw total energy
-80.5268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
15.3876
Total magnetisation
11.4684
μB

Additional Information

Prototype ID

AB2C3_1030_spg12

Decomposition

Co3Ni NiIr CoNi3

Computed at

2023-08-17 08:49:45.651009

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: agm005663547).

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 agm005663547
data_agm005663547
_cell_length_a     2.58051
_cell_length_b     7.86174
_cell_length_c     7.88516
_cell_angle_alpha  63.11462
_cell_angle_beta   80.58230
_cell_angle_gamma  80.55399
_cell_volume       140.01476
_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 0.72611 0.64410 0.90368 1.00000
  Co2 Co 0.27389 0.35590 0.09632 1.00000
  Co3 Co 0.05906 0.81238 0.06949 1.00000
  Co4 Co 0.94094 0.18762 0.93051 1.00000
  Ni1 Ni 0.72034 0.16035 0.39898 1.00000
  Ni2 Ni 0.94587 0.67549 0.43277 1.00000
  Ni3 Ni 0.61118 0.51704 0.26060 1.00000
  Ni4 Ni 0.27966 0.83965 0.60102 1.00000
  Ni5 Ni 0.38882 0.48296 0.73940 1.00000
  Ni6 Ni 0.05413 0.32451 0.56723 1.00000
  Ir1 Ir 0.61087 0.01332 0.76493 1.00000
  Ir2 Ir 0.38913 0.98668 0.23507 1.00000
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