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Figure 1
Calculated Shannon entropies IG of two examples which were calculated using equation (3)[link] as implemented in crystIT. (a) The Shannon entropy of the binary solid solution Cu1−xAux. The green line indicates the expected change of Scfg as calculated by Boltzmann for a 50:50 alloy. The blue curve can be obtained when multiplying IG by Rln(2). Notably, the same results are obtained when applying the formula for the entropy of mixing (Gibbs), i.e. Smix = [- k_{\rm B} \, \sum_i p_i \ln p_i] with pi = xi. (b) The Shannon entropy of CsPbI3 shows a jump when going from the ordered to the disordered phase, highlighted by the blue line. The inset shows the perovskite structure of CsPbI3 with Cs+ disordered in the void of the ReO3-type network.

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 54| Part 1| February 2021| Pages 306-316
https://doi.org/10.1107/S1600576720016386
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