Crystallographic complexity partition analysis

[Marco E. Ciriotti]

Referenza:
▪ Hornfeck, W. (2022): Crystallographic complexity partition analysis. Zeitschrift für Kristallographie – Crystalline Materials, 237, (in press).

Abstract:
We present an illustrative analysis of the complexity of a crystal structure based on the application of Shannon’s entropy formula in the form of Krivovichev’s complexity measures and extended according to the contributions of distinct discrete probability distributions derived from the atomic numbers and the Wyckoff multiplicities and arities of the atoms and sites constituting the crystal structure, respectively. The results of a full crystallographic complexity partition analysis for the intermetallic phase Mo3Al2C, a compound of intermediate structural complexity, are presented, with all calculations performed in detail. In addition, a partial analysis is discussed for the crystal structures of α - and β -quartz.