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HEAS Data Platform · Materials Science Database

Zn2CuNi3

Alexandria ALEX

Alex-ID: agm021019344 · Space group: C2/c (#15)

Basic Information

Formula
Zn2CuNi3
Alex-ID
agm021019344
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
142.44
ų
Cell a
6.7628
Å
Cell b
6.7628
Å
Cell c
4.4582
Å
α angle
89.17
°
β angle
90.83
°
γ angle
135.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2CuNi3
Zn
4.00 · 33.3%
Cu
2.00 · 16.7%
Ni
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0584
eV/atom
Formation energy
-0.1046
eV/atom
Corrected total energy
-49.3908
eV
Raw total energy
-49.3908
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
8.0552
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1784_spg36

Decomposition

Ni Cu ZnNi

Computed at

2025-04-14 04:33:03

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: agm021019344).

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 agm021019344
data_agm021019344
_cell_length_a     6.76276
_cell_length_b     6.76276
_cell_length_c     4.45816
_cell_angle_alpha  89.17485
_cell_angle_beta   90.82515
_cell_angle_gamma  135.67912
_cell_volume       142.43858
_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 0.03594 0.70410 0.09264 1.00000
  Zn2 Zn 0.29590 0.96406 0.59264 1.00000
  Zn3 Zn 0.70410 0.03594 0.40736 1.00000
  Zn4 Zn 0.96406 0.29590 0.90736 1.00000
  Cu1 Cu 0.13120 0.13120 0.25000 1.00000
  Cu2 Cu 0.86880 0.86880 0.75000 1.00000
  Ni1 Ni 0.38133 0.38133 0.75000 1.00000
  Ni2 Ni 0.61867 0.61867 0.25000 1.00000
  Ni3 Ni 0.21197 0.54213 0.41699 1.00000
  Ni4 Ni 0.54213 0.21197 0.08301 1.00000
  Ni5 Ni 0.45787 0.78803 0.91699 1.00000
  Ni6 Ni 0.78803 0.45787 0.58301 1.00000
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