[Wien] Position of Atoms in AFM calculation.

[delamora]

Dear Gerhard,
Sorry for my rudeness, I did not want to offend you.
What I see in the ICSD is that there is only DyPdBi reported (see below), and it is 
Dysprosium Palladium Bismuthide (1/1/1)
There there is only one Dy in this structure, so we are talking about two different compounds.
        My apologies again and thanks for your reply about Hubbard U, 
I will look into it later.
            Saludos

                    Pablo

--------------------------------------------------
*data for   ICSD #616637
Coll Code   616637
Rec  Date   2012/02/01
Chem Name   Dysprosium Palladium Bismuthide (1/1/1)
Structured  Dy Pd Bi
Sum         Bi1 Dy1 Pd1
ANX         NOP
D(calc)     10.83
Title       Mg Ag As - type phases in the ternary systems of rare earths with 
            palladium and bismuth
Author(s)   Marazza, R.;Rossi, D.;Ferro, R.
Reference   Gazzetta Chimica Italiana
            (1980), 110, 357
Unit Cell   6.643(2) 6.643(2) 6.643(2) 90.0 90.0 90.0
Vol         293.15
Z           4
Space Group F -4 3 m
SG Number   216
Cryst Sys   cubic
Pearson     cF12
Wyckoff     c b a
Red Cell    F  4.697 4.697 4.697 60 60 60 73.288
Trans Red   0.500 0.500 0.000 / 0.000 0.500 0.500 / 0.500 0.000 0.500
Comments    Atom positions estimated by editor, not refined
            Cell and Type only determined by the author(s). Coordinates 
            estimated by the editor in analogy to isotypic compounds. 
            Metals formula record: Bi Dy Pd (z = 4) F4-3M
            Metals structure type Ag As Mg
            Structure type : AlLiSi
            X-ray diffraction from single crystal 
            No R value given in the paper.
            At least one temperature factor missing in the paper.
Atom  #   OX   SITE      x           y           z           SOF      H 
 Bi   1  +0    4 a   0           0           0              1.         0    
 Dy   1  +0    4 b   0.5         0.5         0.5            1.         0    
 Pd   1  +0    4 c   0.25        0.25        0.25           1.         0    
Std. Notes  Transformation Method: Tidy
            Multiple transformations possible, first one selected
Std. Cell   6.643 6.643 6.643 90 90 90
Std. Vol.   293.15
Std. Z      4
Std. SG     F4-3M
Std. Atom
Atom  #   OX   SITE      x           y           z           SOF     
 Bi   1  +0    4 a   0           0           0              1.        
 Dy   1  +0    4 b   .5          .5          .5             1.        
 Pd   1  +0    4 c   .25         .25         .25            1.        
*end for    ICSD #616637


________________________________________
De: wien-bounces at zeus.theochem.tuwien.ac.at <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Fecher, Gerhard <fecher at uni-mainz.de>
Enviado: viernes, 1 de mayo de 2015 12:50 p. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Position of Atoms in AFM calculation.

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

Ciao Gerhard
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