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ZnCoCu

Alexandria ALEX

Alex-ID: agm003974635 · Space group: Imm2 (#44)

Basic Information

Formula
ZnCoCu
Alex-ID
agm003974635
Elements
3
Sites
3
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
36.46
ų
Cell a
4.4816
Å
Cell b
4.4816
Å
Cell c
4.4816
Å
α angle
146.83
°
β angle
131.67
°
γ angle
59.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCoCu
Co
1.00 · 33.3%
Cu
1.00 · 33.3%
Zn
1.00 · 33.3%

Energy & Stability

Energy above hull
0.1392
eV/atom
Formation energy
0.0980
eV/atom
Corrected total energy
-12.2678
eV
Raw total energy
-12.2678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
3.0670
Total magnetisation
1.1227
μB

Additional Information

Prototype ID

ABC_9_spg44

Decomposition

Zn8Cu5 Cu Co

Computed at

2023-03-07 01:06:02.365516

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: agm003974635).

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 agm003974635
data_agm003974635
_cell_length_a     4.48157
_cell_length_b     4.48157
_cell_length_c     4.48157
_cell_angle_alpha  146.82939
_cell_angle_beta   131.66830
_cell_angle_gamma  59.87668
_cell_volume       36.45828
_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 0.00081 0.00081 0.00000 1.00000
  Cu1 Cu 0.66486 0.66486 1.00000 1.00000
  Zn1 Zn 0.33433 0.33433 0.00000 1.00000
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