Data from: Surface energies of elemental crystals

The surface energy is a fundamental property of the different facets of a
crystal that is crucial to the understanding of various phenomena like
surface segregation, roughening, catalytic activity, and the crystal’s
equilibrium shape. Such surface phenomena are especially important at the
nanoscale, where the large surface area to volume ratios leads to
properties that are significantly different from the bulk. In this work,
we present the largest database of the calculated surface energies of
elemental crystals to date. This database contains the surface energies of
more than 100 polymorphs of about 70 elements, up to a maximum Miller
index of two and three for non-cubic and cubic crystals, respectively.
Well-known reconstruction schemes are also accounted for. The database is
systematically improvable and has been rigorously validated against
previous experimental and computational data where available. We will
describe the methodology used in constructing the database, and how it can
be accessed for further studies and design of materials.