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Zn3(Cu2Ni)2

Alexandria ALEX

Alex-ID: agm005656852 · Space group: P-1 (#2)

Basic Information

Formula
Zn3(Cu2Ni)2
Alex-ID
agm005656852
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
220.82
ų
Cell a
4.4495
Å
Cell b
7.9685
Å
Cell c
6.7659
Å
α angle
72.90
°
β angle
90.87
°
γ angle
105.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3(Cu2Ni)2
Zn
6.00 · 33.3%
Cu
8.00 · 44.4%
Ni
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0501
eV/atom
Formation energy
-0.0722
eV/atom
Corrected total energy
-65.3843
eV
Raw total energy
-65.3843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
6.9867
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_842_spg2

Decomposition

Zn8Cu5 Cu ZnNi

Computed at

2023-06-27 17:38:11.716821

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: agm005656852).

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 agm005656852
data_agm005656852
_cell_length_a     4.44950
_cell_length_b     7.96847
_cell_length_c     6.76589
_cell_angle_alpha  72.89614
_cell_angle_beta   90.86831
_cell_angle_gamma  105.14884
_cell_volume       220.81652
_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 0.11353 0.05711 0.30642 1.00000
  Zn2 Zn 0.43515 0.71737 0.96623 1.00000
  Zn3 Zn 0.88647 0.94289 0.69358 1.00000
  Zn4 Zn 0.56485 0.28263 0.03377 1.00000
  Zn5 Zn 0.22751 0.61377 0.36173 1.00000
  Zn6 Zn 0.77249 0.38623 0.63827 1.00000
  Cu1 Cu 0.55607 0.94596 0.19679 1.00000
  Cu2 Cu 0.99439 0.83293 0.08198 1.00000
  Cu3 Cu 0.44393 0.05404 0.80321 1.00000
  Cu4 Cu 0.00561 0.16707 0.91802 1.00000
  Cu5 Cu 0.22333 0.27715 0.52437 1.00000
  Cu6 Cu 0.32865 0.49898 0.75124 1.00000
  Cu7 Cu 0.77667 0.72285 0.47563 1.00000
  Cu8 Cu 0.67135 0.50102 0.24876 1.00000
  Ni1 Ni 0.67103 0.16821 0.41709 1.00000
  Ni2 Ni 0.88853 0.60857 0.86085 1.00000
  Ni3 Ni 0.32897 0.83179 0.58291 1.00000
  Ni4 Ni 0.11147 0.39143 0.13915 1.00000
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