fig5

Figure 5. TDOS, PDOS and COHP curves of Ca₉Zn_4.5Sb₉ (A, C) and Ca₈YbZn₄Cu_0.5Sb₉ (B, D). The E_F corresponding to 72 and 71.5 valence electron count (VEC) in (A and B) is set as the reference energy (0 eV) and marked with a dashed vertical line. An additional line corresponding to 72 VEC in (B) is shown with a dotted line. In the COHP diagram, "+" regions indicate bonding interactions, while "-" regions represent antibonding interactions. Color codes in DOS curves are as follows: TDOS: bold black outline; Ca PDOS: gray region; Yb PDOS: magenta region; Zn TDOS: yellow region; Cu PDOS: green region; Sb PDOS: sky blue region.