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Co2(CuNi2)3

Alexandria ALEX

Alex-ID: agm005589623 · Space group: R-3m (#166)

Basic Information

Formula
Co2(CuNi2)3
Alex-ID
agm005589623
Elements
3
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
122.40
ų
Cell a
2.5016
Å
Cell b
2.5016
Å
Cell c
22.6317
Å
α angle
86.83
°
β angle
86.83
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2(CuNi2)3
Co
2.00 · 18.2%
Cu
3.00 · 27.3%
Ni
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0364
eV/atom
Formation energy
0.0306
eV/atom
Corrected total energy
-61.0936
eV
Raw total energy
-61.0936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
11.5770
Total magnetisation
6.6785
μB

Additional Information

Prototype ID

A2B3C6_170_spg166

Decomposition

Cu CoNi3

Computed at

2023-06-14 13:40:24.923226

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: agm005589623).

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 agm005589623
data_agm005589623
_cell_length_a     2.50160
_cell_length_b     2.50160
_cell_length_c     22.63171
_cell_angle_alpha  86.83178
_cell_angle_beta   86.83178
_cell_angle_gamma  60.00001
_cell_volume       122.40486
_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 0.54493 0.54493 0.36522 1.00000
  Co2 Co 0.45507 0.45507 0.63478 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.72777 0.72777 0.81670 1.00000
  Cu3 Cu 0.27223 0.27223 0.18330 1.00000
  Ni1 Ni 0.90789 0.90789 0.27634 1.00000
  Ni2 Ni 0.09211 0.09211 0.72366 1.00000
  Ni3 Ni 0.81818 0.81818 0.54547 1.00000
  Ni4 Ni 0.18182 0.18182 0.45453 1.00000
  Ni5 Ni 0.63610 0.63610 0.09169 1.00000
  Ni6 Ni 0.36390 0.36390 0.90831 1.00000
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