Figure 4

Proposed antiferromagnetic orders (a) AFM1 and (b) AFM2 with 2 spins up and 2 spins down in first-principles electronic structure calculations. (c) Spin density plot of Ba₃(FeS₄)Br in the AFM1 state. (d) Charge density plane of FeS₄^5– tetrahedra along the b axis. For clarity, the Ba and Br atoms have not been shown.