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ZnCu3Ni2

Alexandria ALEX

Alex-ID: agm032972001 · Space group: Cmmm (#65)

Basic Information

Formula
ZnCu3Ni2
Alex-ID
agm032972001
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
70.68
ų
Cell a
5.6538
Å
Cell b
5.6538
Å
Cell c
3.6647
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCu3Ni2
Zn
1.00 · 16.7%
Cu
3.00 · 50.0%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0523
eV/atom
Formation energy
-0.0292
eV/atom
Corrected total energy
-25.5011
eV
Raw total energy
-25.5011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1116
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_3_spg65

Decomposition

Ni Cu ZnNi

Computed at

2025-04-13 16:55:54

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: agm032972001).

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 agm032972001
data_agm032972001
_cell_length_a     5.65376
_cell_length_b     5.65376
_cell_length_c     3.66473
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.89012
_cell_volume       70.67784
_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 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.66960 0.33040 0.50000 1.00000
  Cu3 Cu 0.33040 0.66960 0.50000 1.00000
  Ni1 Ni 0.16769 0.83231 0.00000 1.00000
  Ni2 Ni 0.83231 0.16769 0.00000 1.00000
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