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HEAS Data Platform · Materials Science Database

Zn2Cu3Ni5

Alexandria ALEX

Alex-ID: agm003346151 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Zn2Cu3Ni5
Alex-ID
agm003346151
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
259.85
ų
Cell a
4.6609
Å
Cell b
7.9384
Å
Cell c
7.9384
Å
α angle
98.21
°
β angle
72.93
°
γ angle
72.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Cu3Ni5
Zn
4.00 · 20.0%
Cu
6.00 · 30.0%
Ni
10.00 · 50.0%

Energy & Stability

Energy above hull
0.3500
eV/atom
Formation energy
0.2522
eV/atom
Corrected total energy
-82.8678
eV
Raw total energy
-82.8678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
20.6337
Total magnetisation
2.4594
μB

Additional Information

Prototype ID

A2B3C5_101_spg72

Decomposition

Ni Cu ZnNi

Computed at

2022-02-04 17:05:19.086329

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: agm003346151).

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 agm003346151
data_agm003346151
_cell_length_a     4.66087
_cell_length_b     7.93843
_cell_length_c     7.93843
_cell_angle_alpha  98.20867
_cell_angle_beta   72.92856
_cell_angle_gamma  72.92856
_cell_volume       259.84798
_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 0.11393 0.66263 0.10951 1.00000
  Zn2 Zn 0.61393 0.10951 0.66263 1.00000
  Zn3 Zn 0.88607 0.33737 0.89049 1.00000
  Zn4 Zn 0.38607 0.89049 0.33737 1.00000
  Cu1 Cu 0.37960 0.46508 0.77571 1.00000
  Cu2 Cu 0.87960 0.77571 0.46508 1.00000
  Cu3 Cu 0.62040 0.53492 0.22429 1.00000
  Cu4 Cu 0.12040 0.22429 0.53492 1.00000
  Cu5 Cu 0.25000 0.00000 0.00000 1.00000
  Cu6 Cu 0.75000 0.00000 0.00000 1.00000
  Ni1 Ni 0.35015 0.29878 0.00091 1.00000
  Ni2 Ni 0.85015 0.00091 0.29878 1.00000
  Ni3 Ni 0.64985 0.70122 0.99909 1.00000
  Ni4 Ni 0.14985 0.99909 0.70122 1.00000
  Ni5 Ni 0.50650 0.74350 0.74350 1.00000
  Ni6 Ni 0.49350 0.25650 0.25650 1.00000
  Ni7 Ni 0.75000 0.50000 0.50000 1.00000
  Ni8 Ni 0.25000 0.50000 0.50000 1.00000
  Ni9 Ni 0.99350 0.25650 0.25650 1.00000
  Ni10 Ni 0.00650 0.74350 0.74350 1.00000
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