a0 (Å)
c0 (Å)
c/a
u
V0 (Å/f. u.)
B0 (GPa)
PW
3.286
5.269
1.603
0.380
24.61
128.72
4.38
Exp.
3.249[a]
5.204[a]
1.601[a]
0.381[a]
23.79[a]
183[a]
4.0[a]
Cal.
3.286[b]
3.270[c]
3.283[f]
5.241[b]
5.268[c]
5.309[f]
1.595[b]
1.611[c]
1.604[e]
1.617[f]
0.383[b]
0.378[c]
0.385[e]
0.378[f]
24.93[e]
154.46[d]
129.73[e]
131.5[f]
4.2[d]
4.68[e]
4.2[f]