Fig. 1: Overview of the present study.
From: Machine learning-enabled chemical space exploration of all-inorganic perovskites for photovoltaics
a Schematic representation of crystal structure for ABX3 metal halide perovskites (MHPs). B1, B2, B3, and B4 represent elements positioned in the B-site of MHPs. b Mixing of entropic contribution \((-T\Delta {S}_{{\rm{mix}}})\) in AB1xB21-xX3 system at varying temperature. c Histogram of decomposition enthalpy (∆Hdecomp) with and without the mixed entropic contribution (at T = 298 K) in our Perdew–Berke–Ernzerhof functional revised for solids (PBEsol) dataset. d Schematic workflow of the present study.
