I have seen the structure of CdCr2S4. It has been categorized in cubic structure with the lattice constant a=b=c=7.301 A. As I know, the cubic structure has the angle of 90 degree, but in your simulation result, the viewed angle is 60 degrees. Moreover, it’s different with my experimental result that obtain the resulted lattice constant of 10.238 A and the angle is 90 degrees from XRD, confirmed by TEM and previous report. Please confirm the viewed structure. Thank you
Hey @Anna_Milatul take a look at this answer. There are different ways to represent crystal structures, the conventional cell representation for mp-4338 / CdCr2S4 indeed has the expected a = b = c, alpha = beta = gamma = 90º symmetry
Regarding discrepancies in lattice parameters: All of our crystal structures are computed using density functional theory (explanation in our docs) and these may not agree with experiment