Regarding atomic positions in Al2o3

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1

Dear Lammpser,

I am also going to create Al2O3 by “lattice command” but I am still unsuccessful.

unfortunately, as you know LAMMPS does not do symmetry operations so I need to type in all 30 basis atoms: 12 Al (Wyckoff position 12c) and 18 O (18e) for one unit cell of R-3c Al2O3.

So, I tried to get these 30 positions from an existing .cif file attached. but actually there is 46 atomic positions based on this .cif file. I checked several .cif file for Al2O3 but all of them have 46 atom positions!

So, any help is highly appreciated regarding calculating such 30 Wyckoff positions.

Best regards,

Al2O3-corundum.cif (1.89 KB)

2

The best solution is to acquire some software that read CIF files, such as Jmol.

3

46 atoms does not seem to be reasonable. For starter, 46 is not a multiple of 5, so how does it work for Al2O3?

The first Google search of “al2o3 cif” came up with a cif file with 30 atoms:http://www.crystallography.net/cod/9007634.html . May be you should try again?

Hope this helps.