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Zhuxi is a mineral medicine widely used in traditional Tibetan medicine throughout history. However, the bioactive component in Zhuxi still remains unclear. In order to enunciate the material basis of its pharmacological activity, the present research has determined the chemical component and structure of Zhuxi. X-ray fluorescence spectroscopy (XRF), inductively coupled plasma optical emission spectrometer (ICP-OES) and X-ray diffraction (XRD) were utilized to assay two samples of Zhuxi. XRF and ICP-OES analysis indicated that the main elements in Zhuxi are Fe, S and O, also containing some minor elements, such as Si, Na, Mg, Al, K, Ni, Ca, Ti and so on. XRD analysis suggested that the main crystal compound in Zhuxi is FeS2 (Cubic, Pa-3), also existing a few of Fe(+3)O(OH) (orthorhombic, Pbnm) and other some unknown compounds. These studies has highlighted the potential the element components and compound structures of Zhuxi, so it may be a good starting point for exploring the material basis of its pharmacological activity.