Missing phase in the phase diagram

[Viridi Bang]

Hello.

I think that when the PyCDT refers to the phase diagram in the Materials Project database for the calculation of the chemical potential.

When I check the phase diagram in the Materials Project for a ternary system what I concern, there is a missing phase.

In this case, can I manually add the phase which is not included in the phase diagram in the Materials Project?

May I ask how to do it?

Best,

Bang

[Bharat Medasani]

Yes, you can. However, this can not be done from the command line. You need to write your python script to accomplish this. Please take a look at https://github.com/mbkumar/pycdt/blob/master/pycdt/core/chemical_potentials.py to understand the phase diagram code and the chemical potentials for defects calculation.