This paper is the first to look at the structural, electronic, mechanical, optical, and
thermodynamic properties of the ANiX (A Sc, Ti, Y, Zr, Hf; X Bi, Sn) half‐Heusler (HH) …

Binary carbides demonstrate an attractive set of physical properties that are suitable for
numerous and diverse applications. In the present study, we have explored the structural …

Tetragonal Mo 5 PB 2, a recently discovered superconductor, is an extension of transition
metal binaries with general formula T 5 M 3. A large number of physical properties of Mo 5 …

Abstract The M 2 GaB (M= Ti, Zr, Mo, Hf) MAX phase borides were investigated in the
present study. We have calculated the fracture toughness, brittleness index, acoustic …

Binary metallic carbides belong to technologically prominent class of compounds. Present
work theoretically explores the structural, mechanical, optoelectronic, and some thermal …

Through a first-principles investigation, we demonstrate the thermodynamic, dynamic, and
mechanical stability of Hf 2 GeC, Hf 2 GeN, and the new possible Hf 2 GeB MAX phase by …

Different physical properties of ternary intermetallic La-based superconducting materials
LaM 2 Si 2 (M= Co, Cu, Rh, Pd, Ag, Ir, Pt, Au) are examined through the self consistent ab …

The purpose of this study is to examine the structural, electronic, optical, and thermoelectric
features of novel double perovskite Cs 2 YCuX 6 (X= Cl, Br, and I) for the first time in order to …

Abstract High-entropy alloys (HEAs), composed of multiple principal elements, represent a
transformative class of materials in electrocatalysis, demonstrating exceptional potential …

Very recently carbon-rich NaC 6 with sodalite-like structure has been predicted to show high
superconducting transition temperature above 100 K at relatively low applied (compared to …