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>