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HEAS Data Platform · Materials Science Database

Zn5Cu5Ni2

Alexandria ALEX

Alex-ID: agm005651573 · Space group: C2/m (#12)

Basic Information

Formula
Zn5Cu5Ni2
Alex-ID
agm005651573
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
150.85
ų
Cell a
3.6933
Å
Cell b
7.7555
Å
Cell c
5.8903
Å
α angle
72.49
°
β angle
71.73
°
γ angle
76.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn5Cu5Ni2
Zn
5.00 · 41.7%
Cu
5.00 · 41.7%
Ni
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0384
eV/atom
Formation energy
-0.0740
eV/atom
Corrected total energy
-39.6460
eV
Raw total energy
-39.6460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7044
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Zn8Cu5 Cu ZnNi

Computed at

2023-06-19 04:24:03.826089

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: agm005651573).

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 agm005651573
data_agm005651573
_cell_length_a     3.69335
_cell_length_b     7.75553
_cell_length_c     5.89026
_cell_angle_alpha  72.48654
_cell_angle_beta   71.72893
_cell_angle_gamma  76.22494
_cell_volume       150.84957
_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 0.92164 0.74176 0.41496 1.00000
  Zn2 Zn 0.25073 0.73721 0.76133 1.00000
  Zn3 Zn 0.74927 0.26279 0.23867 1.00000
  Zn4 Zn 0.07836 0.25824 0.58504 1.00000
  Zn5 Zn 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.41432 0.25615 0.91521 1.00000
  Cu3 Cu 0.33156 0.00248 0.33440 1.00000
  Cu4 Cu 0.66844 0.99752 0.66560 1.00000
  Cu5 Cu 0.58568 0.74385 0.08479 1.00000
  Ni1 Ni 0.83279 0.50156 0.83285 1.00000
  Ni2 Ni 0.16721 0.49844 0.16715 1.00000
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