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Zn5Ni4

Alexandria ALEX

Alex-ID: agm003221908 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Zn5Ni4
Alex-ID
agm003221908
Elements
2
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
226.53
ų
Cell a
7.2204
Å
Cell b
7.2204
Å
Cell c
5.0174
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn5Ni4
Ni
8.00 · 44.4%
Zn
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1005
eV/atom
Formation energy
-0.1301
eV/atom
Corrected total energy
-61.3960
eV
Raw total energy
-61.3960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
12.4599
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

A4B5_2_spg193

Decomposition

Zn53Ni16 ZnNi

Computed at

2021-12-07 08:49:18.965241

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: agm003221908).

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 agm003221908
data_agm003221908
_cell_length_a     7.22045
_cell_length_b     7.22045
_cell_length_c     5.01737
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  60.00000
_cell_volume       226.53487
_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
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  Ni3 Ni 0.64089 0.35911 0.25000 1.00000
  Ni4 Ni 0.00000 0.64089 0.25000 1.00000
  Ni5 Ni 0.35911 0.00000 0.25000 1.00000
  Ni6 Ni 0.35911 0.64089 0.75000 1.00000
  Ni7 Ni 0.00000 0.35911 0.75000 1.00000
  Ni8 Ni 0.64089 0.00000 0.75000 1.00000
  Zn1 Zn 0.30393 0.69607 0.25000 1.00000
  Zn2 Zn 0.00000 0.30393 0.25000 1.00000
  Zn3 Zn 0.69607 0.00000 0.25000 1.00000
  Zn4 Zn 0.69607 0.30393 0.75000 1.00000
  Zn5 Zn 0.00000 0.69607 0.75000 1.00000
  Zn6 Zn 0.30393 0.00000 0.75000 1.00000
  Zn7 Zn 0.33333 0.33333 0.00000 1.00000
  Zn8 Zn 0.66667 0.66667 0.50000 1.00000
  Zn9 Zn 0.66667 0.66667 0.00000 1.00000
  Zn10 Zn 0.33333 0.33333 0.50000 1.00000
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