Reference data for Skaergaardite

The dataset includes numerical data from computational simulations carried out with Quantum ESPRESSO to characterize both the electronic and phonon dispersion bands and the density of states of Skaergaardite, a bimetallic compound of copper and palladium with formula CuPd and CsCl-like structure (B2). The following information is provided: (i) Crystal and energy structure (ii) Electronic band structure (iii) Electronic density of states (iv) Projected electronic density of states (v) Phonon band structure (vi) Phonon density of states (vii) Elastic and mechanical constants