Theoretical Predictions of MB5N5: Atom-Stuffed Boronitride Clathrate Cages Derived from the High-Pressure Superhydride

Nisha Geng, Giacomo Scilla, Eva Zurek

This study investigates 198 MX5Y5 (X, Y = B, C, or N) clathrate-like structures derived from MH10 superhydrides using high-throughput Density Functional Theory (DFT) geometry optim…