Other works PBE BEEF-vdW Experiment Mg(0001) Interestingly, and as already shown in literature , the Wulff construction (Figure ) reveals for both functionals (PBE, BEEF-vdW) a reverse order of the area fractions versus surface energies. Our calculations confirm that Mg(101 ! 1) has the largest area share with 48.6%, although it is only the third most stable surface, followed by Mg(101 ! 0)A (27.9%) and Mg(0001) (23.7%) as shown in Table . Other publications also assign Mg(112 ! 0) area fractions in the Wulff construction, which was not observed in our case. It is important to mention that even over a wide potential range, the shape of the magnesium crystal behaves almost constant, which suggests that in the working potential range of magnesium batteries, our calculated surface area fractions are still valid. The calculated area fractions emphasize the need to study the diffusion properties of all three surfaces collectively, rather than looking at one surface termination individually. Other works PBE 22.5% 27.2% 49.5% PBE 25.0% 33.0% 42.0%