Supplementary Material for: First-Principles and Monte Carlo Simulations of High-Entropy MXenes

This supplementary material contains details on: (i) DFT-optimized lattice constants of M4C3-based MXenes (Supplementary Note 1). (ii) MC simulations of HE MXenes using PBE functional without vdW correction (Supplementary Note 2). (iii) Supplementary Note 3: MC simulations of (Ti0.5Mo0.5)4C3 MXenes with different coordination environments (iv) Supplementary Note 4: MC simulations of (Nb0.5Mo0.5)4C3 MXenes with oxygen as the terminated element