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Formation Energy

Scalar Thermodynamic

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_fmt = E_tot (compound) - \sum{all elements} \sum{all atoms for element} (E_zpe + E_tot)

E_fmt and E_tot, 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.