In the context of alloy optimization, there are two aspects of the electronic structure that affects carrier transport, namely, band convergence and alloy scattering. For thermoelectrics, convergence of light bands (low effective mass) is desirable to enhance the Seebeck coefficient and the power factor (Figure ). In contrast, alloy scattering of electronic carriers (electrons, holes) is undesirable because it reduces carrier mobility and therefore, electronic conductivity. Our previous work has shown that Sr substitution on the interlayer site 1 (Figure ) in Ba 2 CdP 2 induces convergence of two conduction bands located at G and Z (Figure ). Our goal in this work is to computationally identify the optimal Ba 2(1 x) Sr 2x CdP 2 alloy for n-type transport. As such, we focus on conduction band (CB) convergence and alloy scattering of electrons.