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(Color online) Crystal structures of (a) and (b) . The bipyramids are highlighted in the unit cells.
(Color online) Lattice configuration of after internal freedom relaxation occurred. The atoms are projected to a plane.
(Color online) Differential valence electron densities of slices in the atomic plane of (a) unstrained and (b) under 0.1 shear strain. Solid and dashed contour lines represent accumulation and depletion of electron density, respectively, according to the atomic electron density.
Computed second order elastic coefficients (in GPa) of and .
Computed bulk modulus , shear modulus , anisotropic Young’s moduli , and Poisson’s ratio of and .
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