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superconductor at high pressure due to the high density of states at the Fermi level. Matsuoka et al [2] followed Feng’s work and indeed found CaLi2 become a superconductor at 11 GPa. However, the crystal structure of CaLi2 under pressure is still not well established. In this work, the crystallography of CaLi2 at high pressure has been extensively investigated by the evolutionary algorithm USPEX. We explored several new phases of CaLi2 at pressures in range 50 250 GPa. The chemical bonding and the electronic structures of the high pressure phases CaLi2 are studied in detail. The high-pressure structures of CaLi2 and the physical mechanisms of phase transitions will be discussed. [1] Feng J., Ashcroft N. W., Hoffmann R., Phys. Rev. Lett., 2007, 98, 247002. [2] Matsuoka T., Debessai M., Hamlin J. J., Gangopadhyay A. K., Schilling J. S., 2008, arXiv:0708.2117v2 [cond-mat.supr-con]

Rietveld refinement of natural fluorapatite from ultra-high pressure eclogite