title: Dataset on the structure and thermodynamic and dynamic stability of Mo2ScAlC2from experiments and first-principles calculations.
abstract: The data presented in this paper are related to the research article entitled "Theoretical stability and materials synthesis of a chemically ordered MAX phase, Mo2ScAlC2, and its two-dimensional derivate Mo2ScC" (Meshkian et al. 2017) [1]. This paper describes theoretical phase stability calculations of the MAX phase alloy MoxSc3-xAlC2(x=0, 1, 2, 3), including chemical disorder and out-of-plane order of Mo and Sc along with related phonon dispersion and Bader charges, and Rietveld refinement of Mo2ScAlC2. The data is made publicly available to enable critical or extended analyzes.
authors.affiliation: Department of Physics, Chemistry and Biology (IFM), Linköping University, Linköping SE-581 83, Sweden.
authors.forename: Martin
authors.initials: M
authors.lastname: Dahlqvist
authors.affiliation: Department of Physics, Chemistry and Biology (IFM), Linköping University, Linköping SE-581 83, Sweden.
authors.forename: Rahele
authors.initials: R
authors.lastname: Meshkian
authors.affiliation: Department of Physics, Chemistry and Biology (IFM), Linköping University, Linköping SE-581 83, Sweden.
authors.forename: Johanna
authors.initials: J
authors.lastname: Rosen