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ZnNi

Alexandria ALEX

Alex-ID: agm005458676 · Space group: Cm (#8)

Basic Information

Formula
ZnNi
Alex-ID
agm005458676
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
73.78
ų
Cell a
5.0083
Å
Cell b
5.0083
Å
Cell c
6.0241
Å
α angle
74.36
°
β angle
74.36
°
γ angle
30.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnNi
Zn
3.00 · 50.0%
Ni
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1286
eV/atom
Formation energy
-0.1158
eV/atom
Corrected total energy
-21.8813
eV
Raw total energy
-21.8813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0303
eV
DOS at Fermi level
5.5361
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB_37_spg8

Decomposition

ZnNi

Computed at

2023-03-21 16:49:58.243051

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: agm005458676).

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 agm005458676
data_agm005458676
_cell_length_a     5.00826
_cell_length_b     5.00826
_cell_length_c     6.02406
_cell_angle_alpha  74.35540
_cell_angle_beta   74.35540
_cell_angle_gamma  30.56680
_cell_volume       73.77684
_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 0.94656 0.94656 0.59276 1.00000
  Zn2 Zn 0.66460 0.66460 0.66444 1.00000
  Zn3 Zn 0.27936 0.27936 0.96352 1.00000
  Ni1 Ni 0.00017 0.00017 0.00242 1.00000
  Ni2 Ni 0.61013 0.61013 0.27303 1.00000
  Ni3 Ni 0.33252 0.33252 0.33716 1.00000
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