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(Color online) Hexagonal structure of with space group . The large blue and small green spheres represent the Re and B atoms, respectively. The shortest B–B bond is also plotted in the left figure. The right figure shows the hexagonal structure with the enneahedra which share the edges.
Band structure of hexagonal . The high symmetry points A, H, K, M, and L in the figure represent the points (0, 0, ), (, , ), (, , 0), (0, , 0), (0, , ), and (, , ), respectively.
Total and partial DOS of : (a) the orthorhombic phase and (b) the hexagonal phase. The Fermi level is at zero.
Calculated cell volume ( in ), relative total energy ( in eV), bulk modulus ( in GPa), and its pressure derivative at zero pressure of . and are of per chemical f.u.
Calculated elastic constants (in GPa), bulk modulus (in GPa), shear modulus (in GPa), Young’s modulus ( in GPa), Poisson’s ratio (), and of and .
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