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Recently, a host/guest clathrate SrB3C3 with sp3-bonded boron-carbonframework was synthesized at around 50 GPa. On the basis of electron count, thestructure is understood as guest Sr2+ cations intercalated in the (B3C3)3-framework. Previous calculations suggest that SrB3C3 is a hole conductor withan estimated superconducting critical temperature (Tc) of 42 K at ambientpressure. If atoms with similar radius, such as Rb, can substitute Sr2+ in thelattice, the electronic as well as superconductivity properties of thismaterial will be modified significantly. Here, we perform extensive simulationson the stability and physical properties of Rb-Sr-B3C3 system usingfirst-principles density functional calculation in combination with clusterexpansion and CALYPSO structure prediction method. We predict a phonon-mediatedsuperconductor Rb0.5Sr0.5B3C3 with a remarkably high Tc of 78 K at ambientpressure, which is a significant improvement from the estimated value (42 K) inSrB3C3. The current results suggest that substitution of alkali atom insynthesized clathrate SrB3C3 is a viable route toward high-Tc compounds.

En route to high Tc superconductivity via Rb substitution of guest metal atoms in SrB3C3 clathrate