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Zn3Ni4

Alexandria ALEX

Alex-ID: agm005486613 · Space group: I4/mmm (#139)

Basic Information

Formula
Zn3Ni4
Alex-ID
agm005486613
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
84.80
ų
Cell a
12.4612
Å
Cell b
12.4612
Å
Cell c
12.4612
Å
α angle
167.92
°
β angle
167.92
°
γ angle
17.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3Ni4
Zn
3.00 · 42.9%
Ni
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0934
eV/atom
Formation energy
-0.1161
eV/atom
Corrected total energy
-27.7828
eV
Raw total energy
-27.7828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
6.4175
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_17_spg139

Decomposition

ZnNi Ni

Computed at

2023-03-19 12:07:23.745828

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: agm005486613).

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 agm005486613
data_agm005486613
_cell_length_a     12.46115
_cell_length_b     12.46115
_cell_length_c     12.46115
_cell_angle_alpha  167.91577
_cell_angle_beta   167.91577
_cell_angle_gamma  17.12167
_cell_volume       84.79913
_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 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.70644 0.70644 0.00000 1.00000
  Zn3 Zn 0.29356 0.29356 0.00000 1.00000
  Ni1 Ni 0.86291 0.86291 0.00000 1.00000
  Ni2 Ni 0.57044 0.57044 0.00000 1.00000
  Ni3 Ni 0.42956 0.42956 0.00000 1.00000
  Ni4 Ni 0.13709 0.13709 0.00000 1.00000
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