The formation energy represents the energetic cost of creating a defect into an otherwise perfect solid structure. For example, for the case of a vacancy defect, it is calculated as the energy needed to remove the corresponding atom from the bulk.
Below is the formula used to calculate formation energy:
E_zpe are the formation energy, total energy and zero point energy for the compound and lowest energy elemental structures, correspondingly.
!!!note "Note: feature under development" The calculation of Formation energies is not yet available as a Workflow computation on our platform.