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Band structure of a TiMgN2, b ZrMgN2 and c HfMgN2 for the NaCrS2 structure (left column) predicting an indirect band gap for all three compounds. Band structure of d TiMgN2, e ZrMgN2 and f HfMgN2 for the LiUN2 structure (right column) predicting a direct band gap for ZrMgN2 and HfMgN2. Note: s, p and d indicate the relative contributions to the total sum, s + p + d, not the absolute projected values
