Navigation

HEAS Data Platform · Materials Science Database

Co(CuNi)2

Alexandria ALEX

Alex-ID: agm033268100 · Space group: I4/mmm (#139)

Basic Information

Formula
Co(CuNi)2
Alex-ID
agm033268100
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
56.33
ų
Cell a
9.0707
Å
Cell b
9.0707
Å
Cell c
9.0707
Å
α angle
164.05
°
β angle
164.05
°
γ angle
22.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co(CuNi)2
Co
1.00 · 20.0%
Cu
2.00 · 40.0%
Ni
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0403
eV/atom
Formation energy
0.0351
eV/atom
Corrected total energy
-26.8360
eV
Raw total energy
-26.8360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
4.1016
Total magnetisation
2.6419
μB

Additional Information

Prototype ID

AB2C2_569_spg2

Decomposition

Co3Ni Cu CoNi3

Computed at

2025-04-15 00:41:38

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: agm033268100).

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 agm033268100
data_agm033268100
_cell_length_a     9.07066
_cell_length_b     9.07066
_cell_length_c     9.07066
_cell_angle_alpha  164.05220
_cell_angle_beta   164.05220
_cell_angle_gamma  22.62762
_cell_volume       56.33062
_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
  Cu1 Cu 0.80205 0.80205 0.00000 1.00000
  Cu2 Cu 0.19795 0.19795 0.00000 1.00000
  Ni1 Ni 0.59577 0.59577 0.00000 1.00000
  Ni2 Ni 0.40423 0.40423 0.00000 1.00000
Get direct link