Unit cell of .
Isothermal hydrostatic EOS of . The interval of volume shown is from 60% to 100% of the calculated zero-pressure volume.
Lattice parameters of under hydrostatic compression.
Principal stresses as a function of . The pressure from the hydrostatic-compression calculations is shown for comparison.
Change in energy per atom as a function of compression.
Band gap as a function of compression.
Shear stresses as a function of .
Calculated zero-pressure lattice constants and volume of compared with the experimental data at ambient conditions.
Bulk modulus and its derivative with respect to pressure.
Correspondence between indices of the Miller planes in the space group of this work and of Ref. 12.
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