Differences in density and crystal structure data


I found the density values are not matching for the some of the compounds.

For example, Yttrium Iron Garnet, Y3Fe5O12, YIG density values and lattice parameters are not correct.


i) The lattice parameters are not correct compared to the ICSD values. Please have a look at the Reference code: 01-075-0529
ii) In the above link its mentioned as cubic, but, the angles are not 90 deg.
iii) Since the volume calculation is not correct, the reported density value is much lower than its theoretical density.


Hi Pathikumar,

The example you cite is cubic, but has a primitive unit cell that we use for structure optimization that is not explicitly so. See this previous forum post.

If you examine the input structure in the optimization tasks, and convert that input structure into a conventional cell, it corresponds an cubic ICSD structure with the appropriate lattice parameters.