We have applied the pseudopotential plane wave method to study the effect of X element (X = Sn, Al and Hf atom) on the structural, elastic, electronic and thermodynamic properties of the ternary borides Sc₃XB. We have employed the generalized gradient approximation (GGA) for the exchange and correlation potential. The equilibrium lattice constants and the bulk modulus and its pressure derivative are calculated and compared with available experiment and theoretical results. We have also predicted the elastic constants, Young's modulus (E), Poisson ratio (υ), shear modulus (G). SnBSc₃ has the largest elastic moduli among the studied compounds. The contribution of the different bands was analysed from total and partial density of states curves. The bulk modulus, specific heats, and Debye temperature are calculated as a function of temperature and pressure using the quasi-harmonic Debye model.

我们已经使用准势平面波方法研究了X元素（X = Sn，Al和Hf原子）对三元硼化物Sc ₃ XB的结构，弹性，电子和热力学性质的影响。我们已将广义梯度近似（GGA）用于交换和相关势。计算了平衡晶格常数和体积模量及其压力导数，并将其与可用的实验和理论结果进行了比较。我们还预测了弹性常数，杨氏模量（E），泊松比（υ），剪切模量（G）。SnBSc ₃在所研究的化合物中具有最大的弹性模量。从状态曲线的总密度和部分密度分析了不同谱带的贡献。使用准谐波德拜模型，将体积模量，比热和德拜温度作为温度和压力的函数进行计算。