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Structure and afm of monolayer MnPX3. (A) Structure showing the unit cell. Purple spheres are Mn, yellow X, and gray P. Some of the computed bond lengths are P–P = 2.22 Å, P–S = 2.04 Å for MnPS3, and P–P = 2.24 Å, P–Se = 2.22 Å for MnPSe3. (B) Spin densities in one unit cell, presenting the antiferromagnetic configuration (the isosurface of 0.4 e/Å3). (Left) up-spin; (Right) down-spin.
