Nice video. I have a query. If you already know and confirm the space group of your sample BiFeO3 as R3c, then what are you exactly trying to find out the space group here? At 8.30, there is a table of possible space groups based on peak positions and lattice parameters. How can we choose the right space group if you don't have any preliminary idea about space group like a unknown secondary phase? And How do I proceed to find out the secondary phases using Expo 2014? Thank you.
Dear Dr. Mandeep. Thanks for your question. EXPO basically proposes space group of unknown samples from 2theta positions. If you want to find the x,y,z positions you can refer to the atomic positions given in IUCR (INTERNATIONAL TABLES FOR CRYSTALLOGRAPHY, VOL.A1) Wyckoff letter, Site symmetry. Here you can find possible positions. Next, you can also check cif files for particular space groups in data base like COD or american minrologist.
I can't understand how to index the xrd data with the hkl values obtained in the file, because the hkl values are there but the 2theta values are not there in the ntreor file generated
This software still has many problems: 1) we have to select cell parameters and space group manually; 2) visualization of molecular only shows one element! your input is 3 elements. Hope all these get fixed in the next release
Thanks for your comments. I do agree with you on the second point. But this package gives probable suggestions on the space group of the material which is important.
Nice video. I have a query. If you already know and confirm the space group of your sample BiFeO3 as R3c, then what are you exactly trying to find out the space group here? At 8.30, there is a table of possible space groups based on peak positions and lattice parameters. How can we choose the right space group if you don't have any preliminary idea about space group like a unknown secondary phase? And How do I proceed to find out the secondary phases using Expo 2014? Thank you.
Thanks for making this video. Can you explain how to calculate x, y, z positions from expo ?
Dear Dr. Mandeep. Thanks for your question. EXPO basically proposes space group of unknown samples from 2theta positions. If you want to find the x,y,z positions you can refer to the atomic positions given in IUCR (INTERNATIONAL TABLES FOR CRYSTALLOGRAPHY, VOL.A1) Wyckoff letter, Site symmetry. Here you can find possible positions.
Next, you can also check cif files for particular space groups in data base like COD or american minrologist.
Truly helpful content. Thanks so much.
You're very welcome!
I can't understand how to index the xrd data with the hkl values obtained in the file, because the hkl values are there but the 2theta values are not there in the ntreor file generated
How to change the peak fitting pearson to voigt in this software.
Thanks ! So helpful
Glad it helped!
Sir how can we find the Rp Rwp and chai square value like fullprof software?
Yes sure.please check the output files.
@@physicsdoneright sir i checked but i am unable to find chai squre value and rp and rwp values?
How do you create peak 1 and peak 2 files?
kindly check the th-cam.com/video/eXHI2vAFwsY/w-d-xo.html. I have demonstrated here.
This software still has many problems: 1) we have to select cell parameters and space group manually; 2) visualization of molecular only shows one element! your input is 3 elements. Hope all these get fixed in the next release
Thanks for your comments. I do agree with you on the second point. But this package gives probable suggestions on the space group of the material which is important.