Structural, mechanical, and electronic properties of Zr – Te compounds from first-principles calculations

Wang Peng¹, Zhang Ning-Chao^{1, †}, Jiang Cheng-Lu², Liu Fu-Sheng², Liu Zheng-Tang³, Liu Qi-Jun^{2, ‡}

Crystal structures (Zr in blue, Te in orange) of (a) orthorhombic ZrTe, (b) hexagonal ZrTe, (c) monoclinic ZrTe₃, (d) orthorhombic ZrTe₅, (e) orthorhombic Zr₂Te, (f) tetragonal Zr₃Te, (g) tetragonal Zr₅Te₄, and (h) trigonal Zr₅Te₆.