On an extension of Krivovichev's complexity measures

Abstract

An extension is proposed of the Shannon entropy-based structural complexity measure introduced by Krivovichev, taking into account the geometric coordinational degrees of freedom a crystal structure has. This allows a discrimination to be made between crystal structures which share the same number of atoms in their reduced cells, yet differ in the number of their free parameters with respect to their fractional atomic coordinates. The strong additivity property of the Shannon entropy is used to shed light on the complexity measure of Krivovichev and how it gains complexity contributions due to single Wyckoff positions. Using the same property allows for combining the proposed coordinational complexity measure with Krivovichev's combinatorial one to give a unique quantitative descriptor of a crystal structure's configurational complexity. An additional contribution of chemical degrees of freedom is discussed, yielding an even more refined scheme of complexity measures which can be obtained from a crystal structure's description: the six C's of complexity.