摘要：electronic structures in two kinds of boron structures are investigated by the first-principle density func- tional theory （DFT） calculations. One structure is from theoretical prediction, and the other is from experimental in- vestigation. Binding energy calculations suggest that the boron structure designed from theory is more stable than that made by experiment. Elastic constants calculations show that both structures are mechanically stable. The electronic structure results show that the theoretical designed structure exhibits semi-metal behavior, while the other structure exhibits metMlic character. No magnetic phenomenal is discovered from them. All the calculations are carried out by the first principles calculation through the MatC1oud platform, which is developed by our research group.