Classification and statistical analysis of structural disorder in crystalline materials

Antypov, D.; Collins, C.M.; Dyer, M.S.; Claridge, J.B.; Rosseinsky, M.J.

doi:10.1107/S1600576725003000

Journal of Applied Crystallography Journal of Applied
Crystallography

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Figure 5
(a) Distribution of compounds with respect to the number of elements in a composition formula. (b) Proportion of ordered and disordered compounds depending on the number of elements in a formula. (c) Distribution of configurational entropies for compounds with different numbers of elements in their composition. Red dots represent individual compounds. The solid dark-blue line shows $[\ln N]$ scaling and the light-blue line shows the average configurational entropy dependence on the number of elements in the compound. (d) Distribution of configurational entropies for compounds with different numbers of orbits in the structure. The inset shows the same plot with a logarithmic y axis. The light-blue lines show the average entropy dependence on the number of orbits. Red dots show individual compounds.

JOURNAL OF
APPLIED
CRYSTALLOGRAPHY

ISSN: 1600-5767

Volume 58| Part 3| June 2025| Pages 659-677

https://doi.org/10.1107/S1600576725003000

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