Data from: First-principles calculations of structural, electronic, magnetic and elastic properties of Mo2FeB2 under high pressure

The structural and electronic density of states, magnetic, and elastic properties of Mo2FeB2 under high pressure have been investigated with first principles calculations. Furthermore, the thermal dynamic properties of Mo2FeB2 were also studied with the quasiharmonic Debye model. The volume of Mo2FeB2 decreases with the increasing pressure. Using the analysis of the density of the states, atom population and Mulliken overlap population, it is observed that as the pressure increases, the B-B bonds are strengthened, and the B-Mo covalency decreases. Moreover, for all pressures, Mo2FeB2 is detected in the antiferromagnetic phase and the magnetic moments decrease with the increasing pressure. The calculated bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio and universal anisotropy index all increase with the increasing pressure. From thermal expansion coefficient analysis, it is found that Mo2FeB2 shows good volume invariance under high pressure and temperature. The examination of the dependence of heat capacity on the temperature and pressure shows that heat capacity is more sensitive to temperature than to pressure