China has the largest amount of heavy-metal hazardous waste (HMHW) in the world, up to tens of millions of tons per year. It poses a great threat to the environment, once being improperly contained will lead to severe environmental safety accidents. Therefore, its treatment and disposal have been the worldwide problem in the field of environment. At present, resource recovery based on mineral phase regulation is one of the most potential solution to this problem. However, heavy-metal hazardous waste is originated from wide range of sources with diverse mineral phases and structure, which impedes the development of universal recovery technology. This review takes the hazardous wastes listed in the Chinese “National Catalogue of Hazardous Wastes” as the research object, and systematically analyzes their mineral phases under the interdisciplinary scope of data science and chemistry. It summarizes the common mineral phases prevailing in HMHWs, and constructs a mapping of heavy metals and mineral phases in HMHWs at an industry-wide scale. Moreover, it introduces two analytic methods to quantify distribution of heavy metals on mineral phases, and clarifies the host mineral phases of typical HMHWs. Finally, broad prospect in promoting technology innovation of treatment and disposal with new knowledge of HMHWs mineral phases is proposed.