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QuantumATK => General Questions and Answers => Topic started by: abhishek77492652 on August 4, 2017, 18:07

Title: cif file of Co2FeAl
Post by: abhishek77492652 on August 4, 2017, 18:07

Can anyone provide me the cif file of Co2FeAl ?

Co2FeAl is a heusler alloy.

Title: Re: cif file of Co2FeAl
Post by: Petr Khomyakov on August 5, 2017, 14:50

You may try searching for this material in the internal and external databases available through the VNL, see http://docs.quantumwise.com/tutorials/builder_manual/builder_import/builder_import.html. If you have the material structure in a non-cif format, you could convert it to the cif format in the VNL.

Title: Re: cif file of Co2FeAl
Post by: abhishek77492652 on August 8, 2017, 08:02

this material is not available in internal database of vnl atk

Title: Re: cif file of Co2FeAl
Post by: Anders Blom on August 8, 2017, 08:15

There is a Heusler (L2_1) prototype in the Crystal Builder in VNL, under Alloys.  All you need to do is replace the elements with Co, Fe and Al in the correct way, and change the lattice constant to the relevant value (and then optimize the structure).

Title: Re: cif file of Co2FeAl
Post by: abhishek77492652 on August 8, 2017, 17:48

Can you mention the steps for the Heusler (L2_1) prototype in the Crystal Builder in VNL.   I didn't got.

Title: Re: cif file of Co2FeAl
Post by: Jess Wellendorff on August 9, 2017, 08:35

Please see the online tutorial on the Crystal Structure Builder:  http://docs.quantumwise.com/tutorials/crystal_builder/crystal_builder.html (http://docs.quantumwise.com/tutorials/crystal_builder/crystal_builder.html)