Electronegativity data

Materials Project Materials Project Data/API
1

Dear MP users,

In my case, I need to use electronegativity of compounds as predictors. Could you please give me some suggestions on how to retrieve the value of electronegativity from MP dataset? Thank you!

Hao Zhang

2

Hi Hao Zhang,

You can use pymatgen to get electronegativities. Here is an example:

from pymatgen import Composition
comp = Composition('LiFePO4')
# You can get the average electronetativity of a composition:
print(comp.average_electroneg)
# Or print electronegativity of each element explicitly:
for el in comp.keys():
    print(el, el.X)
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3

Thank you very much. It helps me. Can you tell me where I can read all the functions supported by Composition or Element? Thank you.

4

You can check out the doc strings in the source code here and here to see the attributes/methods that you can access with these Classes.

In general, if you plan to use pymatgen, I highly recommend checking the pymatgen website at http://pymatgen.org to see the variety of capabilities it offers.

Best.

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