estimate oxidative stability of a compound using Materials Project data. The higher (less negative) the maximum chemical potential of oxygen that is tolerated, the more stable.

oxidative_stability.py

from pymatgen import Composition, Element, MPRester
from pymatgen.analysis.phase_diagram import PhaseDiagram

if __name__ == "__main__":

    # stuff the user needs to set
    MAPI_KEY = None
    FORMULA = "FeP2"
    OPEN_ELEMENT = "O"

    # automatic from here on down!

    # add oxygen to list of elements if formula doesn't have it
    comp = Composition(FORMULA)
    elements = [str(x) for x in comp.elements]
    if OPEN_ELEMENT not in elements:
        elements.append(OPEN_ELEMENT)

    # get the profile of evolution for the open element
    mpr = MPRester(MAPI_KEY)  # object for connecting to MP Rest interface
    entries = mpr.get_entries_in_chemsys(elements, compatible_only=True)
    pd = PhaseDiagram(entries)
    profile = pd.get_element_profile(Element(OPEN_ELEMENT), comp)

    # determine the maximum chemical potential in which the open element is not evolved/produced.
    max_chempot = -float("inf")
    for x in profile:
        if round(x["evolution"], 5) == 0 and x["chempot"] > max_chempot:
            max_chempot = x["chempot"]

    print(FORMULA, max_chempot)