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Hi everybody

I am trying to create a 111 surface from an fcc lattice structure. I can do 100 and 110 easily but in 111 things get tough for me because the unit shell is cannot be orthogonal (Y-X=60 degrees). Can someone make a suggestion on how to obtain the correct coordinates of the atoms in that case?

Manos

Hint: you can compute the distance between (111) planes from a/sqrt(h^2+k^2+l^2). Also, fcc has stacking sequence ABCABCABC and you can look up the relative displacements of atoms on adjacent (111) planes.