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Co2Ni

Alexandria ALEX

Alex-ID: agm018990723 · Space group: Imma (#74)

Basic Information

Formula
Co2Ni
Alex-ID
agm018990723
Elements
2
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
130.80
ų
Cell a
6.5752
Å
Cell b
6.5752
Å
Cell c
6.5752
Å
α angle
149.09
°
β angle
114.46
°
γ angle
74.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2Ni
Co
8.00 · 66.7%
Ni
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0287
eV/atom
Formation energy
0.0166
eV/atom
Corrected total energy
-79.9270
eV
Raw total energy
-79.9270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.8534
Total magnetisation
15.9472
μB

Additional Information

Prototype ID

AB2_9122_spg74

Decomposition

CoNi3 Co3Ni

Computed at

2025-04-13 14:36:05

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: agm018990723).

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 agm018990723
data_agm018990723
_cell_length_a     6.57522
_cell_length_b     6.57522
_cell_length_c     6.57522
_cell_angle_alpha  149.09011
_cell_angle_beta   114.45994
_cell_angle_gamma  74.21471
_cell_volume       130.79886
_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 0.16414 0.66672 0.49742 1.00000
  Co2 Co 0.33070 0.33328 0.99742 1.00000
  Co3 Co 0.50000 0.00000 0.50000 1.00000
  Co4 Co 0.83586 0.33328 0.50258 1.00000
  Co5 Co 0.00000 0.00000 0.00000 1.00000
  Co6 Co 0.66930 0.66672 0.00258 1.00000
  Co7 Co 0.08416 0.83416 0.25000 1.00000
  Co8 Co 0.91584 0.16584 0.75000 1.00000
  Ni1 Ni 0.41732 0.16732 0.25000 1.00000
  Ni2 Ni 0.74903 0.49903 0.25000 1.00000
  Ni3 Ni 0.58268 0.83268 0.75000 1.00000
  Ni4 Ni 0.25097 0.50097 0.75000 1.00000
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