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ZnNi5

Alexandria ALEX

Alex-ID: agm002348554 · Space group: C2/m (#12)

Basic Information

Formula
ZnNi5
Alex-ID
agm002348554
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
67.38
ų
Cell a
2.5249
Å
Cell b
5.5825
Å
Cell c
5.0460
Å
α angle
103.10
°
β angle
90.00
°
γ angle
103.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnNi5
Ni
5.00 · 83.3%
Zn
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0190
eV/atom
Formation energy
-0.0625
eV/atom
Corrected total energy
-30.5725
eV
Raw total energy
-30.5725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
8.2223
Total magnetisation
1.9786
μB

Additional Information

Prototype ID

AB5_2_spg8

Decomposition

ZnNi Ni

Computed at

2019-02-04 22:07:45

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: agm002348554).

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 agm002348554
data_agm002348554
_cell_length_a     2.52493
_cell_length_b     5.58250
_cell_length_c     5.04604
_cell_angle_alpha  103.09566
_cell_angle_beta   90.00057
_cell_angle_gamma  103.06822
_cell_volume       67.38384
_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 0.96877 0.93714 0.94649 1.00000
  Ni2 Ni 0.30629 0.61300 0.11505 1.00000
  Ni3 Ni 0.63878 0.27791 0.27786 1.00000
  Ni4 Ni 0.97140 0.94226 0.44030 1.00000
  Ni5 Ni 0.30926 0.61864 0.60926 1.00000
  Zn1 Zn 0.63883 0.27771 0.77768 1.00000
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