Dataset on the structure and thermodynamic and dynamic stability of Mo2ScAlC2 from experiments and first-principles calculations

Martin Dahlqvist; Rahele Meshkian; Johanna Rosen

doi:10.1016/j.dib.2016.12.046

Dataset on the structure and thermodynamic and dynamic stability of Mo₂ScAlC₂ from experiments and first-principles calculations

Data Brief. 2016 Dec 29:10:576-582. doi: 10.1016/j.dib.2016.12.046. eCollection 2017 Feb.

Authors

Martin Dahlqvist¹, Rahele Meshkian¹, Johanna Rosen¹

Affiliation

¹ Department of Physics, Chemistry and Biology (IFM), Linköping University, Linköping SE-581 83, Sweden.

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 Mo_xSc_3-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.