ICSD number

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ICSD number

Postby s3364859 » Tue Sep 19, 2017 12:57 am


I'm wondering whether the ICSD number that forms part of the AUrl can be considered a constant? For example, one data table I'm looking at for the compound CuB4O7 has listed that the ICSD number is 391408. You can find this repeated at the AUrl aflowlib.duke.edu:AFLOWDATA/ICSD_WEB/ORCC/B4Cu1O7_ICSD_391408, which also contains the compound name, however the compound attribute of that JSON is actually B8Cu2O14:

"compound": "B8Cu2O14",
"auid": "aflow:65603564db6d62aa",
"aurl": "aflowlib.duke.edu:AFLOWDATA/ICSD_WEB/ORCC/B4Cu1O7_ICSD_391408",
"species": "B,Cu,O",
"Egap": "1.5379",
"Egap_type": "insulator_direct",
"Egap_fit": "2.98609"

Should these match? Forgive me if this is a silly question.

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Joined: Mon Jul 10, 2017 5:38 pm

Re: ICSD number

Postby coreyoses » Sat Sep 23, 2017 2:54 pm

Hi there,

The compound name is restricted to the chemically pertinent information of the entry. However, if you look for prototype, you'll find a combination of compound name and ICSD number as you see in the AURL: B4Cu1O7_ICSD_391408. This is true for all entries in our ICSD catalog.
Corey Oses
AFLOW Developer
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Joined: Wed May 31, 2017 2:23 pm

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