Theoretical investigations of the physical properties of zircon-type YVO4

► This paper systematically studied the physical properties of zircon-type YVO4 from first-principles calculations. ► Zircon-type YVO4 is mechanically stable and it is ductile for B/G>1.75 and v>0.26. ► Universal elastic anisotropy index AU for zircon-type YVO4 is 2.41, so YVO4 is anisotropic. ► V-O bonds with shorter bond length and larger Mulliken population make greater contribution to the hardness of YVO4.