即b-phase ZrCo hydride，ZrCoH3或者ZrCoD3都可
如題，COD上只能找到不含氫的ZrCo，類似的cif文件跑出來(lái)的結(jié)果和文獻(xiàn)也不一樣，嘗試聯(lián)系文獻(xiàn)作者也沒(méi)有回復(fù)
只知道a = 3.531 b = 10.395 c = 4.311
太難了希望有好心人幫忙給個(gè)cif文件（祝好心人paper接收順順利利）

文獻(xiàn)有做的
G. Yang, W. Liu, X. Han, H. Han, Y. Qian, Y. Zeng, X. Wu, J. Qiu, H. Yin, W. Liu, Y. Li, Effects of alloying substitutions on the anti-disproportionation behavior of ZrCo alloy. Int. J. Hydrogen Energy 42, 15782-15789 (2017).
D. Chattaraj, S. C. Parida, S. Dash, C. Majumder, Structural, electronic and thermodynamic properties of ZrCo and ZrCoH3: A first-principles study. Int. J. Hydrogen Energy 37, 18952-18958 (2012). 返回小木蟲(chóng)查看更多