我国重金属危险废物（重金属危废）产生量全球第一，高达数千万吨/年，环境危害性极强，一旦控制不当将引发重大环境安全事故，其处理处置一直是环境领域的世界难题。目前，基于物相调控的资源化是解决该难题最具潜力的方案。然而，重金属危废来源广，物相种类多样、结构多变，导致难以发展共性的资源化技术。本文以《国家危险废物名录》中所列危废为研究对象，在数据科学和化学交叉视域下系统深入地分析重金属危废的物相组成特征，归纳出重金属危废中的共性物相，并构建了全行业重金属危废中重金属元素与物相的映射图谱。在此基础上，本文介绍了两种重金属赋存分布的定量分析方法，明确了典型重金属危废中的赋存物相，最后展望了重金属危废物相新认知在推动处理处置技术革新方面的广阔前景。

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.