[Wien] DyFe3

[Peter Blaha]

Both cif files work properly with cif2struct.

The "symmetrized" one has symmetry operations listed, so uses them and 
produces therefore the "conventional" hexagonal unit cell, which has 3 
times as many atoms as the primitive R cell.

When you take this struct file and run   x sgroup, sgroup realizes this 
and produces a new one (case.struct_sgroup). When you accept this, you 
get the same case.struct as when using DyFe3.cif (which does not list 
symmetry operations and therefore cif2struct produces immediately the 
primitive R cell).

Of course, the 2 structures differ slightly in lattice parameters and 
positional parameters. Which one are "better", I don't know. You should 
optimize  them anyway.


On 3/28/19 10:24 PM, sherif Yehia wrote:
> Dear  Users and experts
> 
>     I am interested in calculating magnetic properties for DyFe3 found 
> two sources for the DyFe3.cif
> 
>    1- got DyFe3.cif file from
> 
> http://07110yoph.1104.y.https.materials.springer.com.mplbci.ekb.eg/isp/crystallographic/docs/sd_0251244    
> (Attached)
> 
>      I used cif2sruct to  get the strucutre file      DyFe3.struct
> 
>     2- another .cif file from
> 
>      DyFe3_mp-1101819_symmetrized.cif
> 
> https://materialsproject.org/materials/mp-1101819/#  (Attached )
> 
>      I used cif2sruct to  get the strucutre file
> 
>      DyFe3_mp-1101819_symmetrized.struct
> 
>    My  question is  why they are not the same
>     I hope you can point my mistake
> 
>     Thank you all for the help
> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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