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. 2020 Jul 30;11(32):8517–8532. doi: 10.1039/d0sc01101k

Fig. 7. Phase diagram and cumulative discovery histograms for CAMD campaigns in Cu–Rh–O, Hf–K–S, Ca–Bi–P, and Al–Ti–Sc chemical systems. The ternary phase diagrams are shown on the left with both pre-campaign convex hull (left column) and post-campaign convex hull (center column). Material discoveries, i.e. computed structures within 0.2 eV per atom of the convex hull, are shown as green circles, while materials higher than this threshold are shown as red circles. The number of total materials discovered for each chemical system as the campaign iterations progress are shown in the right-hand bar charts. Note that, for Hf–K–S and Ca–Bi–P, discoveries K2HfS3 and Ca3BiP are on the convex-hull, i.e. current ground-states at those compositions.

Fig. 7