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Hexanitrohexaazaisowurtzitane (CL⁃20) with a negative oxygen balance, is currently the most powerful commercially available explosive. In this work, the CL⁃20/H2O2 host⁃guest energetic material (CL⁃20/H2O2) was constructed by using urea hydrogen peroxide (UHP) as raw material through the solvent volatilization at low temperature and negative pressure. The structure of the complex was confirmed through X⁃ray diffraction (XRD) and Raman spectra. Results indicates that CL⁃20/H2O2 crystallizes in orthorhombic system space group Pbca with a long⁃range ordered stacked structure. The ratio of CL⁃20 molecule and H2O2 molecule is 2∶1 stoichiometry according to the thermogravimetry and simultaneous differential scanning calorimetry (TG⁃DSC) analyses. Furthermore, the polymorph transitions of CL⁃20/H2O2 with increasing temperature were investigated by in situ high temperature XRD. Results show that CL⁃20/H2O2 gradually converts to γ⁃CL⁃20 with elevated temperature and the rate of transition is faster than that of ε⁃CL⁃20. The CL⁃20 acetonitrile solvate (CL⁃20/CH3CN) is a key intermediate via a solid state phase transition to form the CL⁃20/H2O2 host⁃guest energetic material by tracing the growing process of CL⁃20/H2O2.“,”六硝基六氮杂异伍兹烷（CL⁃20）是目前能量最高的单质炸药，为了进一步提高其爆轰性能，以过氧化脲作为H2O2的原料，在低温低压干燥的环境下，采用溶剂挥发法构筑了CL-20/H2O2主客体含能炸药。利用粉末X⁃射线衍射（PXRD）和拉曼光谱对其结构进表征。结果表明，制备的CL⁃20/H2O2主客体炸药是正交晶系的晶体，空间群为Pbca，具有长程有序堆积的结构。经同步热分析仪（TG⁃DSC）测试得到主体CL⁃20分子与客体H2O2分子之间的摩尔比为2：1。利用原位高温XRD研究了CL⁃20/H2O2的热晶变行为，结果表明，随着温度的升高，CL⁃20/H2O2逐渐转变为γ⁃CL⁃20，并且相转变效率高于ε⁃CL⁃20。通过对CL⁃20/H2O2生长过程的追踪，观察到在溶液结晶过程中，CL⁃20/CH3CN亚稳相为重要的中间体，并经过一个固相转晶过程最终形成CL⁃20/H2O2主客体炸药晶体。