[GSAS-II] wrong reflections intensities in GSAS-II

Victor Zenou zanov at post.bgu.ac.il
Fri Mar 10 03:37:31 CST 2023


Hi to everyone
I need to use the AlNd2 phase in refinement.
I built that phase according to PDF # 04-001-0727 (attached)
SPGR=pnma (62)
a=6.716, b=5.235, c=9.65
Nd1: 0.038, 0.25, 0.718
Nd2: 0.174, 0.25, 0.062
Al: 0.202, 0.25, 0.389

The intensities of the reflections are wrong
According to   PDF # 04-001-0727 the strongest reflection (100%) should be
(0 1 3)
while GSAS-II gave it 46%

(0 2 0) that should be 56.5% according to PDF # 04-001-0727, found to be
100% in GSAS-II.

Where I did wrong? origin?

I checked the same space group using powder cell (attached)- which gave me
close results to ICDD card
Best regards,
Victor
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.aps.anl.gov/pipermail/gsas-ii/attachments/20230310/f1254142/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: AlNd2_PDF_04-0010727.gpx
Type: application/octet-stream
Size: 7516 bytes
Desc: not available
URL: <http://mailman.aps.anl.gov/pipermail/gsas-ii/attachments/20230310/f1254142/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: AlNd2_PDF04-001-0727.cel
Type: application/octet-stream
Size: 202 bytes
Desc: not available
URL: <http://mailman.aps.anl.gov/pipermail/gsas-ii/attachments/20230310/f1254142/attachment-0001.obj>


More information about the GSAS-II mailing list