How to compare the stability of two nano-structures using ab-inito calculations? [closed]

I have recently started working on Double Perovskites Quantum Dots and one of the main issue with them is that they are not much stable. Some papers did talk about how much stable there compounds are but there is not much quantitative comparison I could find. So before going into the depth of optical and electronic properties I thought I should do a comparison between stability for different types of Quantum Dots (the ones I think which show a lot of promise: $$\ce{Cs2AgMX6}$$, M = Sb,In,Bi). However I am a bit confused how do I approach this.

Some literature I found online uses convex hull method to find possible stable structures, but how do I implement this. And I think doing a comparison of Goldschmidt's tolerance factor along with cation/anion radius ratio might also help.

Please guide me what possible approach would be suitable for this type of comparison.

• I gave my +1 a while back, but I just wanted to know whether or not you've attempted to advertise this question a bit more, since you already spent a \$100 bounty on it. Have you considered posting on Twitter with the @StackMatter tag? If you do it then let us know here and hopefully someone will retweet it to help it get to more people! Also, which ab initio software do you have available? Tagging this question with that software might help far more people see the question! Aug 23, 2021 at 23:43
• I have access to ORCA Gaussian and Quantum ESPRESSO. And actually I am not there on twitter. But, I will add the tags for there packages. Moreover I dont think I will get my answer for this one anyway. And I think I have a few ideas anyway. Thanks @NikeDattani Aug 25, 2021 at 7:53
• Did you have any luck with figuring this out?
– Tyberius
Nov 19, 2021 at 1:35
• This question appears to be abandoned. It can be reopened if OP expresses interest or someone would like to provide an answer.
– Tyberius
Dec 31, 2021 at 18:08