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Investigations of elastic properties of Li 3 N in both αand β-phases have been made by firstprinciples methods (HF-LCAO, DFT as implemented in CRYSTAL98 and in CASTEP). The theoretical equation of state of the β-phase (D 4 6h structure) produced by our totalenergy calculations is compared with the experimental EOS. Five independent elastic constants are calculated for the first time for both the phases. These are compared with the available four elastic constants of α-Li 3 N estimated from thedoi:10.3329/jsr.v1i2.1763 fatcat:jtkpzue3ubgrhpzt6o5erw4nu4