Antiferromagnetic Phase Transition in via Anisotropy of Exchange Interactions

Table 2

Calculated parameters of magnetic structures in .

N	Atom	Coordinates	FIM	AF1	AF3	AF4
1		(0, 0, 0)	−0.709	0.0	0.937	−0.904
2		(0.5, 0.5, 0)	−0.709	0.0	−0.937	0.904
3		(0, 0.5, 0.325)	1.438	−1.598	1.633	−1.653
4		(0.5, 0, 0.675)	1.438	−1.598	1.633	1.653
5		(0, 0, 1.0)	−0.709	0.0	−0.937	0.904
6		(0.5, 0.5, 1.0)	−0.709	0.0	0.937	−0.904
7		(0, 0.5, 1.675)	1.438	1.598	−1.633	1.653
8		(0.5, 0, 1.325)	1.438	1.598	−1.633	−1.653
			2.736	0	0	0
			−34847.62952446	−34847.63240435	−34847.63326628	−34847.62949552
			0	−2.8799	−3.7418	0.0289