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依据金属单原子理论（ＯＡ） 确定了密排六方结构（ｈｃｐ） αＨｆ 的电子结构为［Ｘｅ］（５ｄｎ）０ ．３６８０（５ｄｃ）２．０４１ ４（６ｓｃ）１．４０６ ６（６ｓｆ）０．１８４０ ，通过计算得到了其势能曲线、晶格常数、结合能、弹性和热膨胀系数随温度的变化，对其体心立方结构（ｂｃｃ）和面心立方结构（ｆｃｃ）初态特征晶体和初态液体的电子结构进行了研究，分析了ｆｃｃ 结构的Ｈｆ 不能以纯组元的形式在自然界中存在的原因，得到了不同晶体结构Ｈｆ 的结构参数和性能参数，为金属Ｈｆ 及其相关材料的理论设计提供了完整的数据资料．
The electronic structure of hexagonal close-packed hexagonal structure (hcp) α-Hf was determined to be [Xe] (5dn) 0 according to the theory of metal single atom. The energy curve, the lattice constant, the binding energy, the elasticity and the thermal expansion coefficient with the temperature were calculated and the body center The electronic structure of the initial characteristic crystal and the initial state liquid of the cubic structure (bcc) and the face-centered cubic structure (fcc) was studied. The reason for the fact that the Hf of the fcc structure can not exist as a pure component in nature was analyzed. The structural parameters and performance parameters of the crystal structure Hf provide complete data for the theoretical design of the metal Hf and related materials.