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Co6CuNi

Alexandria ALEX

Alex-ID: agm003240232 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Co6CuNi
Alex-ID
agm003240232
Elements
3
Sites
32
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
352.95
ų
Cell a
6.1262
Å
Cell b
6.1262
Å
Cell c
9.9734
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co6CuNi
Co
24.00 · 75.0%
Cu
4.00 · 12.5%
Ni
4.00 · 12.5%

Energy & Stability

Energy above hull
0.0846
eV/atom
Formation energy
0.0781
eV/atom
Corrected total energy
-208.2465
eV
Raw total energy
-208.2465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
32.9872
Total magnetisation
42.4920
μB

Additional Information

Prototype ID

ABC6_17_spg65

Decomposition

Co3Ni Co Cu

Computed at

2021-12-13 06:39:51.354539

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: agm003240232).

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 agm003240232
data_agm003240232
_cell_length_a     6.12617
_cell_length_b     6.12617
_cell_length_c     9.97343
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.44793
_cell_volume       352.94643
_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 0.25133 0.74867 0.50206 1.00000
  Co2 Co 0.87395 0.62262 0.62610 1.00000
  Co3 Co 0.12605 0.37738 0.62610 1.00000
  Co4 Co 0.74867 0.25133 0.50206 1.00000
  Co5 Co 0.37738 0.12605 0.62610 1.00000
  Co6 Co 0.62262 0.87395 0.62610 1.00000
  Co7 Co 0.50000 0.50000 0.25000 1.00000
  Co8 Co 0.12735 0.37620 0.37617 1.00000
  Co9 Co 0.37620 0.12735 0.37617 1.00000
  Co10 Co 0.25133 0.74867 0.99794 1.00000
  Co11 Co 0.87265 0.62380 0.12383 1.00000
  Co12 Co 0.12735 0.37620 0.12383 1.00000
  Co13 Co 0.74867 0.25133 0.99794 1.00000
  Co14 Co 0.37620 0.12735 0.12383 1.00000
  Co15 Co 0.62380 0.87265 0.12383 1.00000
  Co16 Co 0.50000 0.50000 0.75000 1.00000
  Co17 Co 0.12605 0.37738 0.87390 1.00000
  Co18 Co 0.37738 0.12605 0.87390 1.00000
  Co19 Co 0.00000 0.00000 0.25000 1.00000
  Co20 Co 0.62380 0.87265 0.37617 1.00000
  Co21 Co 0.87265 0.62380 0.37617 1.00000
  Co22 Co 0.00000 0.00000 0.75000 1.00000
  Co23 Co 0.62262 0.87395 0.87390 1.00000
  Co24 Co 0.87395 0.62262 0.87390 1.00000
  Cu1 Cu 0.24936 0.75064 0.25000 1.00000
  Cu2 Cu 0.75064 0.24936 0.25000 1.00000
  Cu3 Cu 0.00000 0.00000 0.50024 1.00000
  Cu4 Cu 0.00000 0.00000 0.99976 1.00000
  Ni1 Ni 0.24969 0.75031 0.75000 1.00000
  Ni2 Ni 0.75031 0.24969 0.75000 1.00000
  Ni3 Ni 0.50000 0.50000 0.49960 1.00000
  Ni4 Ni 0.50000 0.50000 0.00040 1.00000
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