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kekemi_1127

铁杆木虫 (著名写手)

[求助] CASTEP建模 已有1人参与

ZrB4
群为Amm2,orthorhomic
晶格常数a=10.284,b=5.394,c=3.168
Zr, B1, B2, B3占据 8f(0.3461,0.6689, 0.2655), 4c(0.8289, 0.5, 0.7469), 4e(0.5, 0.3374, 0.9792), 4d(0, 0.3332, 0.2486)
我怎么建出来的晶格比例是1:2,建不出来1:4,求各位大侠看看是什么情况啊?
CASTEP建模
图片1.jpg
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kekemi_1127

铁杆木虫 (著名写手)

引用回帖:
2楼: Originally posted by wfbgc at 2014-01-03 13:15:57
唉 你在X方向弄个2*1*1的超胞就有了1:4了

是晶胞内Zr:B=1:2,而不是1:4啊
3楼2014-01-04 09:30:53
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wfbgc

木虫 (小有名气)

【答案】应助回帖

★ ★ ★
感谢参与,应助指数 +1
sunyang1988: 金币+1, 谢谢交流 2014-01-03 21:58:03
kekemi_1127: 金币+2, ★有帮助 2014-01-04 09:28:59
唉 你在X方向弄个2*1*1的超胞就有了1:4了
2楼2014-01-03 13:15:57
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