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Co3Cu4

Alexandria ALEX

Alex-ID: agm005487221 · Space group: I4/mmm (#139)

Basic Information

Formula
Co3Cu4
Alex-ID
agm005487221
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
81.40
ų
Cell a
9.8316
Å
Cell b
9.8316
Å
Cell c
9.8316
Å
α angle
162.98
°
β angle
162.98
°
γ angle
24.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3Cu4
Co
3.00 · 42.9%
Cu
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1639
eV/atom
Formation energy
0.1639
eV/atom
Corrected total energy
-36.8640
eV
Raw total energy
-36.8640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
6.1225
Total magnetisation
4.9375
μB

Additional Information

Prototype ID

A3B4_16_spg71

Decomposition

Cu Co

Computed at

2023-03-20 13:47:24.424724

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: agm005487221).

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 agm005487221
data_agm005487221
_cell_length_a     9.83156
_cell_length_b     9.83156
_cell_length_c     9.83156
_cell_angle_alpha  162.98031
_cell_angle_beta   162.98031
_cell_angle_gamma  24.15966
_cell_volume       81.39627
_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
  Co2 Co 0.56532 0.56532 0.00000 1.00000
  Co3 Co 0.43468 0.43468 0.00000 1.00000
  Cu1 Cu 0.28698 0.28698 0.00000 1.00000
  Cu2 Cu 0.14012 0.14012 1.00000 1.00000
  Cu3 Cu 0.85988 0.85988 0.00000 1.00000
  Cu4 Cu 0.71302 0.71302 1.00000 1.00000
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