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Co3Ni2

Alexandria ALEX

Alex-ID: agm014063459 · Space group: P-3m1 (#164)

Basic Information

Formula
Co3Ni2
Alex-ID
agm014063459
Elements
2
Sites
5
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
54.69
ų
Cell a
2.4906
Å
Cell b
2.4906
Å
Cell c
10.1804
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3Ni2
Co
3.00 · 60.0%
Ni
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0337
eV/atom
Formation energy
0.0222
eV/atom
Corrected total energy
-32.8280
eV
Raw total energy
-32.8280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9042
Total magnetisation
6.4789
μB

Additional Information

Prototype ID

A2B3_721_spg164

Decomposition

CoNi3 Co3Ni

Computed at

2025-04-16 09:48:34

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: agm014063459).

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 agm014063459
data_agm014063459
_cell_length_a     2.49057
_cell_length_b     2.49057
_cell_length_c     10.18044
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       54.68839
_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 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.66667 0.33333 0.19903 1.00000
  Co3 Co 0.33333 0.66667 0.80097 1.00000
  Ni1 Ni 0.33333 0.66667 0.39872 1.00000
  Ni2 Ni 0.66667 0.33333 0.60128 1.00000
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