High-pressure structural and electronic behaviors of superhard BC5: Density functional calculations

► The structural and electronic properties of superhard BC5 are studied theoretically. ► P3m1-II structure is confirmed as the most stable state of BC5 by comparing three potential structures. ► The compressibility of BC5 along three cell vectors is very close to each other. ► High pressure hardly change the DOS at Fermi level (EF) which is related closely to the transition temperature Tc.