[Wien] Hi

[Mathrubutham Rajagopalan]

Dear Developers and users,

Greetings from Rajagopalan Anna University Chennai

I have a query. I will be thankful if any one offer me a suggestion or
solution.

I am interested in a system Co2FeSi whose space group is  225
The following positions I  used

Co    0.25 0.25 0.25
Fe     0.5 0.5 0.5
Si      0.0 0.0 0.0

Every thing went of well

I created a super cell with 16 atoms

I interchanged one position of Si and Fe

The structure is cubic with space group 221  Pm-3m
This agrees well with the experimental observation

Now   I want to interchange one Co, one Fe and one Si I like to introduce a
disorder in the system

As per the experimental results the resulting structure is A2  the space
group is 229

But I am unable to get this structure   It is going to space group 12  Cm

I will be thankful if I get some suggestion from the developers as well as
users

Regards and greetings

Rajagopalan

-- 
*
Dr M.Rajagopalan
Emeritus Scientist (CSIR)
Crystal Growth Center                20 6th Main Road
Anna University                          Chromepetgreetings*
*
Chennai 600 025                         Chennai 600 044
Phone #  22213023 (R)
         22359208 (O)
Mobile  9445125709

*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130213/752db342/attachment.htm>