Dear Sukumar,
Please take an example, for instance the rhombohedral perovskite LaAlO3.
You have M = 213.8852 g, D = 6.53 g/cm3, a = 3.79, c = 13.11 A, and unit cell volume V = 163.08 A3. With Z = 3 you calculate the density correctly:
D = Z * M / (V * N(Lo)) = 6.5337 g/cmj3.
For the rhombohedral setting you get Z = 1. It is the third part of Z = 3.
Thank you Otto,
Total unit cell consists 5 atoms, in case Z = 1 mean.
15 atoms per unit cell, in case Z = 3 means, it's correct.
Ok! The hexagonal cell contains ever 3-times atoms of that of the rhombohedral cell.
But , i has seen two papers, they are given one is Z = 6, total unit cell 30 atoms, other hand Z = 2, total unit cell 10 atoms,
which one is correct, i do no, please tell me? I attached that two papers link.
1. DOI:https://doi.org/10.1103/PhysRevB.87.125132
2. https://doi.org/10.1016/j.commatsci.2017.05.003
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