Hello everyone, I want to start computational work on mxenes using density functional theory. what is the space group of all type of mxenes?is it similar to their max phases?
Among nearly 30 MXenes that have been successfully synthesized, most are synthesized by etching away MAX phases that contain Al layers. In short, MAX phases are early transition metal carbides and nitrides that form layered and hexagonal structure and represent both metallic and ceramic properties. They are usually categorized by the number of M layers between A layers into mostly “211” (M2AX), “312” (M3AX2), and “413” (M4AX3) [40]. Currently, MAX have grown as a large group of more than 130 different structures, and the majority are crystalized in space group of P63/mmc and its derivatio"
I think this article didn't mention Mxenes space group and only determined Max phase space group. I have doubts about the similarity of the space group of Max Phase and Mxene.
Dear Zahra Entezarian , I see, you'r right, it is for MAX, I found it in other paper as well. However, now I found this, seems to be the same hexagonal group:
"1.15.3.1 Electronic Properties
The 2D layered structure of MXene has hexagonal space group (P63/mmc, No. 194) symmetry..."
It is a book I found within the 'Overviews' of ScienceDirect: