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HEAS Data Platform · Materials Science Database

Zn5(CuNi)2

Alexandria ALEX

Alex-ID: agm008698254 · Space group: C2/m (#12)

Basic Information

Formula
Zn5(CuNi)2
Alex-ID
agm008698254
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
114.98
ų
Cell a
4.5185
Å
Cell b
4.5185
Å
Cell c
7.9267
Å
α angle
73.65
°
β angle
73.65
°
γ angle
48.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn5(CuNi)2
Zn
5.00 · 55.6%
Cu
2.00 · 22.2%
Ni
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0333
eV/atom
Formation energy
-0.1165
eV/atom
Corrected total energy
-27.3270
eV
Raw total energy
-27.3270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0241
eV
DOS at Fermi level
3.8354
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1334_spg2

Decomposition

Zn8Cu5 Cu ZnNi

Computed at

2024-04-22 18:58:49.573274

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: agm008698254).

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 agm008698254
data_agm008698254
_cell_length_a     4.51854
_cell_length_b     4.51854
_cell_length_c     7.92671
_cell_angle_alpha  73.65327
_cell_angle_beta   73.65327
_cell_angle_gamma  48.32095
_cell_volume       114.98164
_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 0.67553 0.67553 0.28241 1.00000
  Zn2 Zn 0.32447 0.32447 0.71759 1.00000
  Zn3 Zn 0.00028 0.00028 0.16716 1.00000
  Zn4 Zn 0.99972 0.99972 0.83284 1.00000
  Zn5 Zn 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.66497 0.66497 0.94856 1.00000
  Cu2 Cu 0.33503 0.33503 0.05144 1.00000
  Ni1 Ni 0.66057 0.66057 0.61042 1.00000
  Ni2 Ni 0.33943 0.33943 0.38958 1.00000
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