The phase stability of icosahedral boron subselenide B-12(B1-xSex)(2), where 0.5 amp;lt;= x amp;lt;= 1, is explored using a first-principles cluster expansion. The results shows that, instead of a continuous solid solution, B-12(B1-xSex)(2) is thermodynamically stable as an individual line compound at the composition of B9.5Se. The ground-state configuration of B9.5Se is represented by a mixture of B-12(Se-Se), B-12(B-Se), and B-12(Se-B) with a ratio of 1: 1: 1, where they form a periodic ABCABC... stacking sequence of B-12(Se-Se), B-12(B-Se), and B-12(Se-B) layers along the c axis of the hexagonal conventional unit cell. The structural and electronic properties of the ground-state B9.5Se are also derived and discussed. By comparing the derived ground-state properties of B9.5Se to the existing experimental data of boron subselenide B similar to 13Se, I proposed that the as-synthesized boron subselenide B similar to 13Se, as reported in the literature, has the actual composition of B9.5Se.
Funding Agencies|Swedish Foundation for Strategic Research (SSF) through the Future Research Leaders programme (the sixth generation)