Greetings, I am currently engaged in stability analyses of a three-dimensional material using VASP and density functional theory (DFT). While the system exhibits dynamical, mechanical, and thermal stability, it remains in a metastable state with an energy above the hull of approximately 45 meV. If anyone is aware of a publication detailing the synthesis of a material with significantly higher energy above the hull, kindly share it.
Some Metastable materials could be synthesised according to Ceder and co-workers. look at the following link
Article The Thermodynamic Scale of Inorganic Crystalline Metastability
Thanks for your response, This article was good but I wish, I could find some research more specifically on values of energy above hull (~ 100 meV) and it has been synthesized.
Firstly, just a comment to your question: You said your compound has shown thermal stability seen from DFT. But standard DFT at 0 K doesn't tell you about thermal stability.
While generally the journal referees and many peer in the community may criticize the large distance above the convex hull, a large distance to the convex hull doesn't mean it's not possible to be synthesized. In fact, there have been quite a number of materials included in Materials Project and ICSD have been synthesized although they are far away from the convex hull. For example, in this paper by Kristin Persson's group, they showed some synthesized compounds that are located more than 100 meV above the hull.Article Thermodynamic limit for synthesis of metastable inorganic materials
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