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Zn5Ni

Alexandria ALEX

Alex-ID: agm005545987 · Space group: C2/m (#12)

Basic Information

Formula
Zn5Ni
Alex-ID
agm005545987
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
164.24
ų
Cell a
8.9265
Å
Cell b
5.4075
Å
Cell c
7.9388
Å
α angle
90.00
°
β angle
90.00
°
γ angle
154.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn5Ni
Zn
10.00 · 83.3%
Ni
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0761
eV/atom
Formation energy
-0.0766
eV/atom
Corrected total energy
-25.2692
eV
Raw total energy
-25.2692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1050
eV
DOS at Fermi level
3.7806
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_487_spg12

Decomposition

Zn53Ni16 Zn11Ni2

Computed at

2023-05-29 06:05:54.189382

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: agm005545987).

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 agm005545987
data_agm005545987
_cell_length_a     8.92646
_cell_length_b     5.40754
_cell_length_c     7.93881
_cell_angle_alpha  89.99856
_cell_angle_beta   90.00113
_cell_angle_gamma  154.62244
_cell_volume       164.23582
_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 0.74999 0.49936 0.25000 1.00000
  Zn2 Zn 0.25001 0.50064 0.75000 1.00000
  Zn3 Zn 0.75002 0.50046 0.91091 1.00000
  Zn4 Zn 0.24997 0.49952 0.41090 1.00000
  Zn5 Zn 0.24998 0.49954 0.08909 1.00000
  Zn6 Zn 0.75003 0.50048 0.58910 1.00000
  Zn7 Zn 0.74993 0.00024 0.91721 1.00000
  Zn8 Zn 0.25008 0.99978 0.41722 1.00000
  Zn9 Zn 0.25007 0.99976 0.08279 1.00000
  Zn10 Zn 0.74992 0.00022 0.58278 1.00000
  Ni1 Ni 0.74999 0.99923 0.25000 1.00000
  Ni2 Ni 0.25001 0.00077 0.75000 1.00000
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