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We report using density functional theory (DFT), the ground-state propertiesof the recently synthesized and characterized Sr$_3$[C$_2$N]$_2$ crystal. Thenearly colorless, centrosymmetric Sr$_3$[C$_2$N]$_2$ crystallizes in amonoclinic unit cell with a $P2_1/c$ space group (No.14) and many of itsproperties remain unknown basing on the fact that it's a latecomer in thefield. The goal of this study is to fill this information gap through atheoretical prediction. The calculated structural properties were comparable tothose obtained by an experimental group led by Clark and co-workers thus givingus extra confidence in the accuracy of our DFT computations onSr$_3$[C$_2$N]$_2$. We employed the same approach in calculating mechanical anddynamical stabilities together with the electronic density of states ofSr$_3$[C$_2$N]$_2$. No imaginary phonon modes were observed and thus implyingdynamical stability. The thirteen elastic constants calculated passed thestability criteria of a monoclinic system. From the computed Poisson's ratio($\eta$=0.27) and G/B=0.54, our calculations predict Sr$_3$[C$_2$N]$_2$ beingbrittle and not able to withstand high-pressure applications. To analyze thechemical bonding mechanism, the corresponding total density of states (TDOS)and partial DOS were plotted. The top of the valence band (VB) mainly consistsof C 2p states N 2p, N 2s and a slight admixture of Sr 5s states. The bottom ofthe conduction band (CB) shows a strong hybridization between C 2p, N 2p, N 2s,and Sr 5s states, yielding a bandwidth of 7.18 eV in the entire conductionband. We were able to obtain a tunable electronic gap of 2.65 eV inSr$_3$[C$_2$N]$_2$. The authors herein note that Sr$_3$[C$_2$N]$_2$ falls in anunknown family of pseudonitrides that may possess novel physical and chemicalproperties.

Ab initio study on Quasi-Binary Acetonitriletriide Sr$_3$[C$_2$N]$_2$