Electronic structure of Zintl phase compounds of the Y3Au3Sb4 type

Using an LMTO-TB method, we have obtained the electronic density of states for some Zintl phase compounds of the Y₃Au₃Sb₄ type containing only s, p and d electrons, such as Zr₃Ni₃Sb₄. These compounds are somewhat similar to to half-Heusler compounds and to the well known 18 s-p-d valence electrons count for filled valence bands in the half-Heusler phases corresponds a 62 s-p-d valence count for the Zintl 3-3-4 phases. All known Zintl phases that do not contain f elements satisfy this rule and are semiconductors. Some calculations have been performed for other (hypothetical) 62 electrons Zintl phases and these are also found semiconductors.