Fig. 7: Evaluations of thermodynamic stabilities of four I2-II-IV-X4 chalcogenides by AIMD.
From: Unsupervised discovery of thin-film photovoltaic materials from unlabeled data
a Ag2BaTiS4, b Ag2BaTiSe4, c Ag2BaSiSe4, d Ag2BaZrSe4. The thermodynamic stabilities of other four I2-II-IV-X4 chalcogenides are provided in Supplementary Fig. 26. The total energy of each step and the crystal structures of each ps are also presented.
