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Zn4Ni7

Alexandria ALEX

Alex-ID: agm009698583 · Space group: Immm (#71)

Basic Information

Formula
Zn4Ni7
Alex-ID
agm009698583
Elements
2
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
129.16
ų
Cell a
14.3824
Å
Cell b
14.3824
Å
Cell c
14.3824
Å
α angle
169.64
°
β angle
166.03
°
γ angle
17.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn4Ni7
Zn
4.00 · 36.4%
Ni
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0340
eV/atom
Formation energy
-0.1437
eV/atom
Corrected total energy
-47.1811
eV
Raw total energy
-47.1811
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
14.2631
Total magnetisation
0.0102
μB

Additional Information

Prototype ID

A4B7_284_spg6

Decomposition

ZnNi Ni

Computed at

2024-05-03 08:40:34.815212

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: agm009698583).

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 agm009698583
data_agm009698583
_cell_length_a     14.38242
_cell_length_b     14.38242
_cell_length_c     14.38242
_cell_angle_alpha  169.63899
_cell_angle_beta   166.03067
_cell_angle_gamma  17.42320
_cell_volume       129.15800
_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 0.45287 0.95287 0.50000 1.00000
  Zn2 Zn 0.54713 0.04713 0.50000 1.00000
  Zn3 Zn 0.18223 0.68223 0.50000 1.00000
  Zn4 Zn 0.81777 0.31777 0.50000 1.00000
  Ni1 Ni 0.90809 0.40809 0.50000 1.00000
  Ni2 Ni 0.72779 0.22779 0.50000 1.00000
  Ni3 Ni 0.27221 0.77221 0.50000 1.00000
  Ni4 Ni 0.09191 0.59191 0.50000 1.00000
  Ni5 Ni 0.36324 0.86324 0.50000 1.00000
  Ni6 Ni 0.63676 0.13676 0.50000 1.00000
  Ni7 Ni 0.00000 0.50000 0.50000 1.00000
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