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Using the unbiased structure searching CALYPSO techniques and the first-principles calculations, we predicted a phase transition in iron pernitride (FeN2) at 22 GPa from the hexagonal R-3m structure to an orthorhombic Pnnm structure. Although the Pnnm structure is a well-known marcasite phase of transition-metal pernitrides, to our knowledge, this is the first report about the pressure-induced phase...
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