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Co3Cu

Alexandria ALEX

Alex-ID: agm005496558 · Space group: I4/mmm (#139)

Basic Information

Formula
Co3Cu
Alex-ID
agm005496558
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
89.47
ų
Cell a
7.5493
Å
Cell b
7.5493
Å
Cell c
7.5493
Å
α angle
152.84
°
β angle
152.84
°
γ angle
38.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3Cu
Co
6.00 · 75.0%
Cu
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1496
eV/atom
Formation energy
0.1496
eV/atom
Corrected total energy
-49.8658
eV
Raw total energy
-49.8658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0244
eV
DOS at Fermi level
10.2291
Total magnetisation
10.1234
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

Cu Co

Computed at

2023-03-18 18:28:40.073159

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: agm005496558).

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 agm005496558
data_agm005496558
_cell_length_a     7.54927
_cell_length_b     7.54927
_cell_length_c     7.54927
_cell_angle_alpha  152.84471
_cell_angle_beta   152.84471
_cell_angle_gamma  38.78101
_cell_volume       89.46906
_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 0.50000 0.00000 0.50000 1.00000
  Co2 Co 0.12713 0.12713 0.00000 1.00000
  Co3 Co 0.87287 0.87287 0.00000 1.00000
  Co4 Co 0.75000 0.25000 0.50000 1.00000
  Co5 Co 0.25000 0.75000 0.50000 1.00000
  Co6 Co 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.37587 0.37587 0.00000 1.00000
  Cu2 Cu 0.62413 0.62413 0.00000 1.00000
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