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Looking at this file and previously periodic_table.json in earlier pymatgen versions, I was wondering why some elements like Zr and Ga have missing bulk modulus values. Some possible reasons I could think of are difficulty in obtaining pure forms of these elements, severe anisotropy or multiple stable allotropes. I noticed this when running matminer which, to my understanding, uses these values from pymatgen. Perhaps to clarify my understanding, could I check which source was referenced for the bulk modulus values, and is there any intention of adding the bulk modulus values of some of these elements. Thank you in advanced for the clarifications! |
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Replies: 2 comments 2 replies
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What you noted is most likely the reason. I believe the values we have are from the Handbook of Materials Structures, Properties, Processing and Performance. These are experimental values. We did not attempt to make this complete by searching the literature. Of course, the computed bulk modulus is available from the Materials Project itself. |
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Interesting, that clarifies my question. Thank you for the prompt reply Prof Ong! |
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Hi @tankylz, I believe the data is from https://en.wikipedia.org/wiki/Elastic_properties_of_the_elements_(data_page)#Bulk_modulus or the same source as wikipedia I would add it to the reference later |
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I see, the values do match. Thanks for your hard work! |
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What you noted is most likely the reason. I believe the values we have are from the Handbook of Materials Structures, Properties, Processing and Performance. These are experimental values. We did not attempt to make this complete by searching the literature.
Of course, the computed bulk modulus is available from the Materials Project itself.