Supplemental Material

This Supplemental Material includes:
Table S1. The structure details of the fully relaxed BiScO3 phases.
Table S2. The structure details of the fully relaxed BiR0.25Sc0.75O3 (R = Y and La) phases.
Table S3. The fitting value of the first derivative of bulk modulus (B) for phases of pure BiScO3, BiY0.5Sc0.5O3, and BiLa0.5Sc0.5O3.
Table S4. The total energies (E) for two phases in equilibrium at the intersections in Fig. 6 and Fig. 7.
Table S5. The bulk modulus (B), first derivative of bulk modulus (B), the minimum of total energy (E0), and the corresponding volume (V0) value for the pure BiScO3 phases.
Table S6. The elastic constants Cij, Young's modulus E (GPa), Bulk modulus B (GPa), Shear modulus G (GPa), and Poisson ratio ν for C phases of pure BiScO3 and BiRxSc(1-x)O3 (R = Y and La, x = 0.25 and 0.5).
Table S7. The elastic constants Cij, Young's modulus E (GPa), Bulk modulus B (GPa), Shear modulus G (GPa), and Poisson ratio ν for M phases of pure BiScO3 and BiRxSc(1-x)O3 (R = Y and La, x = 0.25 and 0.5).
Table S8. The elastic constants Cij, Young's modulus E (GPa), Bulk modulus B (GPa), Shear modulus G (GPa), and Poisson ratio ν for O1 phases of pure BiScO3 and BiRxSc(1-x)O3 (R = Y and La, x = 0.25 and 0.5).
Table S9. The elastic constants Cij, Young's modulus E (GPa), Bulk modulus B (GPa), Shear modulus G (GPa), and Poisson ratio ν for R1 phases of pure BiScO3 and BiRxSc(1-x)O3 (R = Y and La, x = 0.25 and 0.5).
Figure S1. Energy differences (ΔE) normalized to the chemical formula unit of five-atom cell as a function of volume (V) for R phase of BiScO3.