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HEAS Data Platform · Materials Science Database

Zn4NiAu5

Alexandria ALEX

Alex-ID: agm006116511 · Space group: P4/mmm (#123)

Basic Information

Formula
Zn4NiAu5
Alex-ID
agm006116511
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
158.93
ų
Cell a
3.2056
Å
Cell b
3.2056
Å
Cell c
15.4666
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn4NiAu5
Zn
4.00 · 40.0%
Ni
1.00 · 10.0%
Au
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0448
eV/atom
Formation energy
-0.1497
eV/atom
Corrected total energy
-28.7802
eV
Raw total energy
-28.7802
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4110
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C5_447_spg47

Decomposition

Zn2Au3 ZnNi ZnAu3

Computed at

2023-10-17 17:12:43

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: agm006116511).

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 agm006116511
data_agm006116511
_cell_length_a     3.20557
_cell_length_b     3.20558
_cell_length_c     15.46659
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       158.93030
_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 0.19118 1.00000
  Zn2 Zn 0.00000 0.00000 0.39799 1.00000
  Zn3 Zn 0.00000 0.00000 0.60201 1.00000
  Zn4 Zn 0.00000 0.00000 0.80882 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.50000 0.50000 0.09447 1.00000
  Au2 Au 0.50000 0.50000 0.29576 1.00000
  Au3 Au 0.50000 0.50000 0.50000 1.00000
  Au4 Au 0.50000 0.50000 0.70424 1.00000
  Au5 Au 0.50000 0.50000 0.90553 1.00000
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