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Zn5(Cu6Ni)2

Alexandria ALEX

Alex-ID: agm005648649 · Space group: C2/m (#12)

Basic Information

Formula
Zn5(Cu6Ni)2
Alex-ID
agm005648649
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.80
ų
Cell a
5.0795
Å
Cell b
6.2800
Å
Cell c
8.4795
Å
α angle
108.23
°
β angle
107.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn5(Cu6Ni)2
Zn
5.00 · 26.3%
Cu
12.00 · 63.2%
Ni
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1391
eV/atom
Formation energy
0.0681
eV/atom
Corrected total energy
-66.5842
eV
Raw total energy
-66.5842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0430
eV
DOS at Fermi level
7.8759
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_201_spg12

Decomposition

Zn8Cu5 Cu ZnNi

Computed at

2023-06-26 01:53:04.579707

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: agm005648649).

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 agm005648649
data_agm005648649
_cell_length_a     5.07953
_cell_length_b     6.28000
_cell_length_c     8.47952
_cell_angle_alpha  108.23291
_cell_angle_beta   107.42864
_cell_angle_gamma  90.00000
_cell_volume       243.80221
_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
  Zn1 Zn 0.75474 0.51541 0.50948 1.00000
  Zn2 Zn 0.64650 0.08522 0.29300 1.00000
  Zn3 Zn 0.00000 0.50000 0.00000 1.00000
  Zn4 Zn 0.35350 0.91478 0.70700 1.00000
  Zn5 Zn 0.24526 0.48459 0.49052 1.00000
  Cu1 Cu 0.86103 0.93565 0.72207 1.00000
  Cu2 Cu 0.44993 0.79798 0.40010 1.00000
  Cu3 Cu 0.95017 0.79798 0.40010 1.00000
  Cu4 Cu 0.36083 0.38982 0.20814 1.00000
  Cu5 Cu 0.84731 0.38982 0.20814 1.00000
  Cu6 Cu 0.54669 0.69584 0.09337 1.00000
  Cu7 Cu 0.45331 0.30416 0.90663 1.00000
  Cu8 Cu 0.63917 0.61018 0.79186 1.00000
  Cu9 Cu 0.15269 0.61018 0.79186 1.00000
  Cu10 Cu 0.55007 0.20202 0.59990 1.00000
  Cu11 Cu 0.04983 0.20202 0.59990 1.00000
  Cu12 Cu 0.13897 0.06435 0.27793 1.00000
  Ni1 Ni 0.75232 0.00000 0.00000 1.00000
  Ni2 Ni 0.24768 1.00000 1.00000 1.00000
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