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校長(zhǎng)浪子金蟲 (初入文壇)
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[求助]
Mg5Si6的pdf卡片
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| 在文獻(xiàn)中看到有作者在鋁鎂硅合金的XRD圖譜上標(biāo)出了Mg5Si6相,但是自己的pdf卡片中卻沒有這種相,希望有的大神幫忙。 |
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找到三個(gè)CIF文件,僅供參考。 至于要得到相應(yīng)的晶面間距,樓主可以上http://emaps.mrl.uiuc.edu/, 建立相應(yīng)的晶體結(jié)構(gòu)以后導(dǎo)出晶面間距即可。 *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 希望有幫助 |
金蟲 (初入文壇)
銅蟲 (小有名氣)

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