Nonempirical definition of the Mendeleev numbers: Organizing the chemical space

TL;DR

This paper introduces a universal, pressure-independent method to generate a one-dimensional sequence of chemical elements, clarifying the physical basis of Mendeleev numbers and improving the organization of chemical space for material prediction.

Contribution

It proposes a novel, universal approach to define Mendeleev numbers, enhancing the organization of chemical space and aiding in the prediction of new materials.

Findings

The proposed sequence aligns well with physical properties of elements.

It outperforms alternative Mendeleev number sequences in clustering analyses.

The method is applicable at arbitrary pressures, broadening its utility.

Abstract

Organizing a chemical space so that elements with similar properties would take neighboring places in a sequence can help to predict new materials. In this paper, we propose a universal method of generating such a one-dimensional sequence of elements, i.e. at arbitrary pressure, which could be used to create a well-structured chemical space of materials and facilitate the prediction of new materials. This work clarifies the physical meaning of Mendeleev numbers, which was earlier tabulated by Pettifor. We compare our proposed sequence of elements with alternative sequences formed by different Mendeleev numbers using the data for hardness, magnetization, enthalpy of formation, and atomization energy. For an unbiased evaluation of the MNs, we compare clustering rates obtained with each system of MNs.