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校长浪子

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[求助] Mg5Si6的pdf卡片

在文献中看到有作者在铝镁硅合金的XRD图谱上标出了Mg5Si6相，但是自己的pdf卡片中却没有这种相，希望有的大神帮忙。

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1楼 2013-10-08 16:38:10

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2楼: Originally posted by madaowo at 2013-10-08 17:14:45
找到三个CIF文件，仅供参考。至于要得到相应的晶面间距，楼主可以上http://emaps.mrl.uiuc.edu/，建立相应的晶体结构以后导出晶面间距即可。
*data for ICSD #54779
Coll Code 54779
Rec Date 2005/10/ ...

非常感谢，不过本人小白，对CIF啥的不怎么懂，这个可以直接转换成pdf卡片么？我是想将pdf卡片导入jade后，和XRD图谱对比，看有没有这个相，还想麻烦你多指导下，谢谢

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3楼2013-10-08 17:45:12

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校长浪子: 金币+100, ★★★很有帮助 2013-10-08 17:45:23

找到三个CIF文件，仅供参考。至于要得到相应的晶面间距，楼主可以上http://emaps.mrl.uiuc.edu/，建立相应的晶体结构以后导出晶面间距即可。
*data for ICSD #54779
Coll Code 54779
Rec  Date 2005/10/01
Chem Name Magnesium Silicide (5/6) - Betae
Structured  Mg5 Si6
Sum       Mg5 Si6
ANX       N5O6
D(calc)    2.4
Title    First-principles study of crystal structure and stability of Al - Mg -
         Si - (Cu) precipitates
Author(s) Ravi, C.;Wolverton, C.
Reference Acta Mater.
         (2004), 52, 4213-4227
Unit Cell 15.13 4.05 6.966 90. 110. 90.
Vol       401.1
Z          2
Space Group C 1 2/m 1
SG Number 12
Cryst Sys monoclinic
Pearson    mS22
Wyckoff    i5 a
Red Cell C  4.05 6.966 7.831 109.292 104.985 89.999 200.555
Trans Red 0.000 1.000 0.000 / 0.000 0.000 -1.000 / -0.500 -0.500 0.000
Comments The structure has been assigned a PDF number (calculated
         powder diffraction data): 01-073-7316
         Structure calculated theoretically
         X-ray diffraction from single crystal
         No R value given in the paper.
         At least one temperature factor missing in the paper.
Atom  # OX SITE    x          y          z          SOF    H
Mg 1  +0 2 a 0.       0.       0.          1.       0
Mg 2  +0 4 i 0.344    0.       0.066       1.       0
Mg 3  +0 4 i 0.423    0.       0.629       1.       0
Si 1  +0 4 i 0.057    0.       0.670       1.       0
Si 2  +0 4 i 0.192    0.       0.259       1.       0
Si 3  +0 4 i 0.208    0.       0.631       1.       0
*end for ICSD #54779

*data for ICSD #54780
Coll Code 54780
Rec  Date 2005/10/01
Chem Name Magnesium Silicide (5/6) - Pre-betae
Structured  Mg5 Si6
Sum       Mg5 Si6
ANX       N5O6
D(calc)    2.4
Title    First-principles study of crystal structure and stability of Al - Mg -
         Si - (Cu) precipitates
Author(s) Ravi, C.;Wolverton, C.
Reference Acta Mater.
         (2004), 52, 4213-4227
Unit Cell 15.83 3.98 6.52 90. 102. 90.
Vol       401.81
Z          2
Space Group C 1 2/m 1
SG Number 12
Cryst Sys monoclinic
Pearson    mS22
Wyckoff    i5 b
Red Cell C  3.98 6.52 8.161 101.632 104.112 89.999 200.903
Trans Red 0.000 1.000 0.000 / 0.000 0.000 -1.000 / -0.500 -0.500 0.000
Comments The structure has been assigned a PDF number (calculated
         powder diffraction data): 01-073-7317
         Structure calculated theoretically
         X-ray diffraction from single crystal
         No R value given in the paper.
         At least one temperature factor missing in the paper.
Atom  # OX SITE    x          y          z          SOF    H
Mg 1  +0 2 b 0.       0.5       0.          1.       0
Mg 2  +0 4 i 0.327    0.       0.049       1.       0
Mg 3  +0 4 i 0.406    0.       0.569       1.       0
Si 1  +0 4 i 0.045    0.       0.700       1.       0
Si 2  +0 4 i 0.195    0.       0.270       1.       0
Si 3  +0 4 i 0.200    0.       0.656       1.       0
*end for ICSD #54780

*data for ICSD #85529
Coll Code 85529
Rec  Date 1999/06/02
Mod  Date 2005/10/01
Chem Name Magnesium Silicide (5/6)
Structured  Mg5 Si6
Sum       Mg5 Si6
ANX       N5O6
D(calc)    2.41
Title    The crystal structure of the beta" phase in Al - Mg - Si alloys
Author(s) Andersen, S.J.;Zandbergen, H.W.;Jansen, J.;Traeholt, C.;Tundal,
         U.;Reiso, O.
Reference Acta Mater.
         (1998), 46(9), 3283-3298
         Science
         (1997), 277, 1221-1225
Unit Cell 15.16(2) 4.05 6.74(2) 90. 105.3(5) 90.
Vol       399.16
Z          2
Space Group C 1 2/m 1
SG Number 12
Cryst Sys monoclinic
Pearson    mS22
Wyckoff    i5 a
R Value    0.031
Red Cell C  4.05 6.74 7.845 104.769 104.957 89.999 199.578
Trans Red 0.000 1.000 0.000 / 0.000 0.000 -1.000 / -0.500 -0.500 0.000
Comments Electron diffraction (powder)
         The structure has been assigned a PDF number (experimental
         powder diffraction data): 88-1207
Atom  # OX SITE    x          y          z          SOF    H       ITF(B)
Mg 1  +0 2 a 0          0          0             1.       0       0.5(2)
Mg 2  +0 4 i 0.3459(8) 0          0.089(2)    1.       0       1.0(2)
Mg 3  +0 4 i 0.430(1) 0          0.652(3)    1.       0       0.8(2)
Si 1  +0 4 i 0.0565(7) 0          0.649(2)    1.       0       1.1(2)
Si 2  +0 4 i 0.1885(8) 0          0.200(7)    1.       0       0.5(2)
Si 3  +0 4 i 0.2171(9) 0          0.617(2)    1.       0       2.5(4)
*end for ICSD #85529

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2楼2013-10-08 17:14:45

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