[ase-users] Formation of Ni/Au alloy

[Punit Kumar]

Hello ase users

I am trying to make Ni/Au alloy by stacking a single layer of gold fcc111
of 2x2 atoms over a 2x2x3 Ni fcc111 slab. The code which I am using is
attached below.
The problem which I am facing is that the structure of the alloy is not
appropriate as the gold layer is not perfectly aligned over the Ni slab.
When I used a distance of 5(in script file) between gold layer and Ni slab,
the gold layer comes out of cell while Ni slab remains in the cell. While
when distance is 3 the alloy structure is totally a mess. What all I want
is to make an alloy structure with gold layer exactly align over Ni slab.
What and how parameters with in stack function I have to set so that I get
an alloy with gold atoms align over ni slab. Since there is no such
tutorial is given in ase website it becomes difficult for me to tackle this
problem. Any help is very useful for me.

Thank You

Punit

IIT Bombay
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from ase.build import fcc111, stack
from ase.visualize import view


# Ni 2x2x3 slab
ni_slab = fcc111('Ni', size=(2,2,3), vacuum=6)

# Au 2x2x1 layer
au_layer = fcc111('Au', size=(2,2,1), vacuum=6)

# Ni/Au alloy
niau_alloy = stack(ni_slab, au_layer, fix=0, maxstrain=None, distance=3)