Re: [Ifeffit] Converting PDF files to CIF files for usage in Artemis
I see. Thank you for the insight! Is it possible to create the same .inp or .cif file in FEFF6 (or any of the FEFF versions) as well? Or is the ATOMS program the most recommended software to perform this task? Regards, Ed Han On Mon, Aug 8, 2016 at 5:12 PM, Carlo Segre <se...@iit.edu> wrote: > > Hi Ed: > > You do not need to start with a CIF file at all. All you need is the > space group, the lattice constants and the atomic positions. You can then > fillin the blanks for the Atoms program yourself. > > Carlo > > > On Mon, 8 Aug 2016, Ed Han wrote: > > Hello All, >> >> I apologize in advance if this is not the correct method to reply to the >> thread. >> >> Thank you for your replies and suggestions. I will look further into >> determining the atomic structure of the Hf-Al intermetallics through their >> papers. >> >> Once I obtain this information, how do I go about creating the actual CIF >> file? Can I just open up any arbitrary CIF file and then change the >> parameters and name to match that of the Hf-Al systems? >> >> Lastly, going through some CIF files from crystallography.net, I notice >> that some of the 3D models from the CIF has a different stoichiometry from >> the designated crystal. For example, I have attached a CIF file of SiO2 >> that I have found; however, the 3D representation only has 1 Silicon atom >> and 1 Oxygen atom. Do you have any insight on this disparity? >> >> Regards, >> Ed Han >> >> > -- > Carlo U. Segre -- Duchossois Leadership Professor of Physics > Interim Chair, Department of Chemistry > Director, Center for Synchrotron Radiation Research and Instrumentation > Illinois Institute of Technology > Voice: 312.567.3498Fax: 312.567.3494 > se...@iit.edu http://phys.iit.edu/~segre se...@debian.org > > ___ > Ifeffit mailing list > Ifeffit@millenia.cars.aps.anl.gov > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit > ___ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit
[Ifeffit] Converting PDF files to CIF files for usage in Artemis
Hello All, I apologize in advance if this is not the correct method to reply to the thread. Thank you for your replies and suggestions. I will look further into determining the atomic structure of the Hf-Al intermetallics through their papers. Once I obtain this information, how do I go about creating the actual CIF file? Can I just open up any arbitrary CIF file and then change the parameters and name to match that of the Hf-Al systems? Lastly, going through some CIF files from crystallography.net, I notice that some of the 3D models from the CIF has a different stoichiometry from the designated crystal. For example, I have attached a CIF file of SiO2 that I have found; however, the 3D representation only has 1 Silicon atom and 1 Oxygen atom. Do you have any insight on this disparity? Regards, Ed Han 9000775.cif Description: Binary data ___ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit
[Ifeffit] Converting PDF files to CIF files for usage in Artemis
Dear All, In the upcoming fall, my research group plans on performing XAS studies observing the Hf L3-edge for various Hf-Al intermetallic samples. In preparation for the experiments, I am looking for CIF files of the various Hf-Al intermetallic systems, including HfAl3, HfAl2, Hf4Al3, etc. Upon scavenging through a multitude of crystallographic databases, I was not able to find any CIF files of Hf-Al intermetallics. However, I have acquired powder diffraction files (PDF) for said intermetallics. Seeing as how PDFs cannot be used in Artemis for EXAFS data analysis (to my knowledge), is there a way to convert PDFs into CIFs? I have attached one of the PDF files to demonstrate what information it contains. I would really appreciate your help! Regards, Edmund Han PDF#97-024-8537: QM=Calculated; d=Calculated; I=(Unknown) Hafnium Aluminide (1/3) HfAl3 Radiation=CuKa1 Lambda=1.5406 Filter= Calibration=2T=21.706-89.581I/Ic(RIR)=8.84 Ref: Calculated from FIZ#248537 (09/22/15) by Jade Cubic, Pm-3m (221) Z=1 CELL: 4.091 x 4.091 x 4.091 <90.0 x 90.0 x 90.0>P.S= Density(c)=6.292Density(m)= Mwt=Vol=68.5 Ref: Ibid. Strong Lines: 2.36/X 4.09/X 2.89/8 2.05/5 1.83/4 1.23/3 1.45/3 1.67/3 NOTE: FIZ#248537: "Phase stability and electronic structure of the HfAl3 compound", Colinet, C.;Pasturel, A., Physical Review, Serie 3. B - Condensed Matter (18,1978-), v64 (2001) 205102-1-205102-11, Electron structure calculation. Standard deviation missing in cell constants. Structure calculated theoretically. Structure type : Auricupride-AuCu3. No R value given in the paper. At least one temperature factor missing in the paper. 2-Thetad(Å) I(f) ( h k l) Theta 1/(2d) 2pi/d n^2 21.706 4.0910 95.4 ( 1 0 0) 10.853 0.1222 1.53591 30.886 2.8928 78.6 ( 1 1 0) 15.443 0.1728 2.17202 38.068 2.3619 100.0 ( 1 1 1) 19.034 0.2117 2.66023 44.244 2.0455 48.0 ( 2 0 0) 22.122 0.2444 3.07174 49.799 1.8296 39.4 ( 2 1 0) 24.900 0.2733 3.43435 54.931 1.6701 28.7 ( 2 1 1) 27.466 0.2994 3.76216 64.358 1.4464 29.0 ( 2 2 0) 32.179 0.3457 4.34418 68.787 1.3637 17.3 ( 2 2 1) 34.393 0.3667 4.60769 73.086 1.2937 11.5 ( 3 1 0) 36.543 0.3865 4.8568 10 77.289 1.2335 32.5 ( 3 1 1) 38.645 0.4054 5.0939 11 81.424 1.18109.4 ( 2 2 2) 40.712 0.4234 5.3204 12 85.514 1.13467.4 ( 3 2 0) 42.757 0.4407 5.5376 13 89.581 1.0934 13.4 ( 3 2 1) 44.791 0.4573 5.7466 14 ___ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit
