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Accelerating the calculations of finite-temperature thermodynamic propertiesis a major challenge for rational materials design. Reliable methods can bequite expensive, limiting their effective applicability in autonomoushigh-throughput workflows. Here, the 3-phonons quasi-harmonic approximation(QHA) method is introduced, requiring only three phonon calculations to obtaina thorough characterization of the material. Leveraging a Taylor expansion ofthe phonon frequencies around the equilibrium volume, the method efficientlyresolves the volumetric thermal expansion coefficient, specific heat atconstant pressure, the enthalpy, and bulk modulus. Results from the standardQHA and experiments corroborate the procedure, and additional comparisons aremade with the recently developed self-consistent QHA. The three approaches -3-phonons, standard, and self- consistent QHAs - are all included within theautomated, open-source framework AFLOW, allowing automated determination ofproperties with various implementations within the same framework.

AFLOW-QHA3P: Robust and automated method to compute thermodynamic properties of solids