Phase diagram analysis for ABC(DH4) type of compounds

Materials Project
1

Hi,

Is there a way to treat DH4 as an ion while doing the phase diagram analysis in ABC(DH4) type of compounds? I want to draw ternary phase diagram for such compounds. Thanks in advance.

2

Hi Hemanta,

This isn’t possible on the website but is possible using pymatgen: https://pymatgen.org/pymatgen.analysis.phase_diagram.html#pymatgen.analysis.phase_diagram.CompoundPhaseDiagram

3

Hi Shyamd,

Thank you so much. Yes, I am using pymatgen, but not sure how can I specify DH4 as single ions in the following piece of script

entries = rester.get_entries_in_chemsys([“A”, “B”, “C”, “D”, “H”])

pd = PhaseDiagram(entries)

ref_entries = [e for e in entries if e.composition.reduced_formula == “A”]

u_ref_0 = min(ref_entries, key=lambda e: e.energy_per_atom).energy_per_atom

el_profile = PhaseDiagram(entries).get_element_profile(element=Element(“A”),
comp=Composition(‘ABC(DH4)’))

I want to generate element profile diagram as well. Thanks again.

4

Use the CompoundPhaseDiagram class I linked the docs for rather than a regular PhaseDiagram.

5

When I do the following as you suggested it reports the attribute error.

pd = CompoundPhaseDiagram(entries, Composition(“DH4”))

AttributeError: Element has no attribute fractional_composition!

Thank you so much for helping me on this issue.

6

The second kwarg (keyword argument) takes a list of Compositions according to the docs. So you should use at minimum [Composition("DH4")]. It might need the other terminal compositions still so something like: [Composition("A"), Composition("B"), Composition("C"), Composition("DH4")]

In the future, its useful to provide more lines around the error statement. The errors are only useful with the context of where they are thrown.

7

Thank you so much for the suggestions. It helped alot.

8

hi this is the tittle given to as

9

Hi Shyamd,

I wanted to get the diagram similar to element profile diagram with such components. Is there a way to make it with

p1 = CompoundPhaseDiagram(entries, [Composition(“A”), Composition('B"), Composition(“C”), Composition("(DH)4"], normalize_terminal_compositions=True)

10

I’m not sure I understand the question. It looks like you have code that should work? Did it not?