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Co2Cu2Ni

Alexandria ALEX

Alex-ID: agm002969987 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Co2Cu2Ni
Alex-ID
agm002969987
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
120.23
ų
Cell a
6.8210
Å
Cell b
6.8210
Å
Cell c
2.5842
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2Cu2Ni
Ni
2.00 · 20.0%
Co
4.00 · 40.0%
Cu
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4296
eV/atom
Formation energy
0.4223
eV/atom
Corrected total energy
-52.4794
eV
Raw total energy
-52.4794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8616
Total magnetisation
7.7995
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

Co3Ni Cu CoNi3

Computed at

2017-07-16 03:38:32

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: agm002969987).

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 agm002969987
data_agm002969987
_cell_length_a     6.82101
_cell_length_b     6.82101
_cell_length_c     2.58420
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       120.23296
_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
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.38224 0.88224 0.00000 1.00000
  Co2 Co 0.88224 0.61776 0.00000 1.00000
  Co3 Co 0.61776 0.11776 0.00000 1.00000
  Co4 Co 0.11776 0.38224 0.00000 1.00000
  Cu1 Cu 0.17897 0.67897 0.50000 1.00000
  Cu2 Cu 0.67897 0.82103 0.50000 1.00000
  Cu3 Cu 0.82103 0.32103 0.50000 1.00000
  Cu4 Cu 0.32103 0.17897 0.50000 1.00000
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