Home Forums geometry optimization step 1 : volume optimization 1 mole of Al has a volume of 6.7 cm^3???

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    rahmanmus
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    1 mol of Al atoms = 6.022e23 atoms
    Volume of unit cell = (4.05 angstrom)^3 = 66.43 angstrom^3
    # of atoms per unit cell (fcc) = 1/8*8 + 1/2*6 = 4 atoms
    # of unit cells = 6.022e23/4 = 1.5055e23 unit cells
    total volume = (1.5055e23)*(66.43 angstrom^3) = 10 cm^3

    where did the 111.0412 au^3 (whatever au^3 is) and 6.7 cm^3 come from?

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