Structural complexity and configurational entropy of crystals

Acta Crystallogr B Struct Sci Cryst Eng Mater. 2016 Apr;72(Pt 2):274-6. doi: 10.1107/S205252061501906X. Epub 2016 Mar 1.


Using a statistical approach, it is demonstrated that the complexity of a crystal structure measured as the Shannon information per atom [Krivovichev (2012). Acta Cryst. A68, 393-398] represents a negative contribution to the configurational entropy of a crystalline solid. This conclusion is in full accordance with the general agreement that information and entropy are reciprocal variables. It also agrees well with the understanding that complex structures possess lower entropies relative to their simpler counterparts. The obtained equation is consistent with the Landauer principle and points out that the information encoded in a crystal structure has a physical nature.

Keywords: Shannon information; configurational entropy; statistical approach; structural complexity.

Publication types

  • Research Support, Non-U.S. Gov't