Electronic, magnetic and elastic properties of Mo2FeB2: First-principles calculations

► The antiferromagnetic (AF) Mo2FeB2 has the lowest energy, indicating it is the ground state. ► B-B and B-Mo are covalent bonding and give the positive to shear modulus. ► According to the analysis of magnetism, Fe atoms play the key point. ► The spin restriction can significantly affect the moduli of Mo2FeB2.