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Zn3Ni5

Alexandria ALEX

Alex-ID: agm007948982 · Space group: I4/mmm (#139)

Basic Information

Formula
Zn3Ni5
Alex-ID
agm007948982
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
94.08
ų
Cell a
5.0368
Å
Cell b
5.0368
Å
Cell c
5.0368
Å
α angle
116.94
°
β angle
116.94
°
γ angle
95.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3Ni5
Zn
3.00 · 37.5%
Ni
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0153
eV/atom
Formation energy
-0.1680
eV/atom
Corrected total energy
-34.0979
eV
Raw total energy
-34.0979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0229
eV
DOS at Fermi level
7.4977
Total magnetisation
-0.0019
μB

Additional Information

Prototype ID

A3B5_45_spg8

Decomposition

ZnNi Ni

Computed at

2024-05-04 14:28:43.350685

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: agm007948982).

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 agm007948982
data_agm007948982
_cell_length_a     5.03684
_cell_length_b     5.03684
_cell_length_c     5.03684
_cell_angle_alpha  116.94101
_cell_angle_beta   116.94101
_cell_angle_gamma  95.38538
_cell_volume       94.08472
_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 0.50000 0.00000 0.50000 1.00000
  Zn3 Zn 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  Ni3 Ni 0.00000 0.50000 0.00000 1.00000
  Ni4 Ni 0.50000 0.00000 0.00000 1.00000
  Ni5 Ni 0.00000 0.00000 0.50000 1.00000
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