Supplementary Materials Combining the AFLOW GIBBS and Elastic Libraries for efficiently and robustly screening thermo-mechanical properties of solids

This section includes the results for the thermal conductivity, Debye temperature and the Grüneisen parameter for the set of 74 materials listed in this work as calculated using the Birch-Murnaghan [1–3], Vinet [3, 4], and Baonza-Cáceres-Núñez [3, 5] equations of state. The experimental values for the lattice thermal conductivity κ are compared to the AGL values obtained using the numerical polynomial fit κ, and the three empirical equations of state: Birch-Murnaghan, κ; Vinet, κ; and Baonza-Cáceres-Núñez, κ. The experimental values for the Debye temperature θ are compared to the AGL values obtained using the numerical polynomial fit θ D , and the three empirical equations of state: Birch-Murnaghan, θ D ; Vinet, θ Vinet D ; and Baonza-Cáceres-Núñez, θ BCN D . The AGL values listed are for θD, while the values for θa are listed underneath in parentheses. The experimental values for the Grüneisen parameter γ are compared to the AGL values obtained using the numerical polynomial fit γ, and the three empirical equations of state: Birch-Murnaghan, γ D ; Vinet, γ Vinet D ; and Baonza-CáceresNúñez, γ D . The results for the diamond and zincblende structure set of materials are listed in Table I, the results for the rocksalt structure set of materials are listed in Table II, the results for the hexagonal structure set of materials are listed in Table III, the results for the rhombohedral structure set of materials are listed in Table IV, the results for the body-centred tetragonal structure set of materials are listed in Table V, and the results for the miscellaneous structure materials are listed in Table VI.