The invention provides a kind of single icosahedron quasicrystal material with hydrogen storing function. Its component is Ti100-x-y-zZrxNiyCuz, thereinto, 10 < x < 45, 5 < y < 20, 1 < z < 10. the forming ability of the alloy quasicrystal is strong, and the formed quasicrystal material is single icosahedron structure. It is thermodynamics is stable, and has good hydrogen storing function. It can be applied in gaseous state hydrogen storing material and battery cathode material; meantime, it provides a kind of producing method of the material: according to the count of the component formula of the quasicrystal material, choose powders of Ti, Zr, Ni, and Cu of 100 holes per cm2 chemical purity, encase them in the ball milling pot of the high energy ball mill, the ball material rate is 20 : 1, ball mill for 100 - 200 hours under the protection of argon, seal the ball milled alloy powders in the quartz tube, have heat processing at 1 í‡ 10-3 Pa, the heat processing temperature is 480 - 650 Deg. C, the time is 0.5 - 6 hours. Its craft is simple, the operational ability is strong, and it is easy to be industrialized.