Towards an information-based theory of structure

Abstract

We call for a theory of the particle-scale structure of materials that is based on the general notion of information rather than its special case of symmetry. An inherent limitation to the symmetry-based understanding of structure is described. The rapid decay in interaction strength with interparticle distance is used to argue for the representability of a system locally through the neighbourhoods of its constituent particles. The extracopularity coefficient E is presented as a local quantifier of information and compared to point group order |G|, a local quantifier of symmetry. The former is found to have nearly double the resolution of the latter for a set of commonly encountered coordination geometries. A proof is given for the generality of extracopularity over point symmetry. Some practical challenges and future perspectives are discussed.