First principles studies on the structural, elastic, electronic properties and heats of formation of Mg-AE (AEÂ =Â Ca, Sr, Ba) intermetallics

► Mg-X (X = Ca, Sr, Ba) system intermetallic compounds have been investigated. ► With increasing atom weight of X, the bulk moduli decrease monotonously. ► Mg-X intermetallic compounds are all conductors. ► Mg-X intermetallic compounds are all thermodynamically and mechanically stable.