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A rational approach to IrPTe – DFT and CalPhaD studies on phase stability, formation and structure of IrPTe

Pielnhofer, F. ; Schöneich, Michael ; Lorenz, T. ; Yan, W. ; Nilges, Tom ; Weihrich, Richard ; Schmidt, Peer


Phase formation, stability, crystal and electronic structures of IrPTe are investigated from experiment and quantum chemical calculations. The phase formation is studied from thermodynamic data and CalPhaD modeling. Applying a high-temperature gas-balance a formation pathway for IrPTe is studied from the elements and the binary parent compounds IrTe2 and IrP2. The obtained paracostibite (CoSbS) ...


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