That's a theoretical paper, so I don't know how reliable those numbers are. It
will take Han some care with crystallography to translate the data into
something
usable by Atoms, i.e. a complete site list. I suggest starting with structures
with the same code (e.g. D022) and filling in new parameters per that paper
or experimental ones.
mam
On 8/8/2016 2:15 PM, Bruce Ravel wrote:
Have you read the Colinet & Pasturel paper? Skimming through it, it seems like
section III.b along with Fig 1 gives enough information to fill in the Atoms window
(http://bruceravel.github.io/demeter/documents/Artemis/feff/index.html) by hand.
B
On 08/08/2016 05:02 PM, Ed Han wrote:
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
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