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【求助】金属Sb的晶体结构求助
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| 各位高手，我想计算Sb置换Mg2Ge中Mg后的物质的形成能，但是发现在ms自带的数据库中并没有Sb的晶胞。所以想自己建一个，空间群已知，但是Sb在晶体中的坐标不知道，希望高手帮助 |
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★ ★ ★ ★ ★
aylayl08(金币+2,VIP+0):thank you 10-29 18:09
静峰(金币+3,VIP+0): 10-30 21:10
aylayl08(金币+2,VIP+0):thank you 10-29 18:09
静峰(金币+3,VIP+0): 10-30 21:10
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data for ICSD #55402 Coll Code 55402 Rec Date 2005/10/01 Chem Name Antimony Structured Sb Sum Sb1 ANX N D(calc) 6.56 Title A promising thermoelectric material: Zn4 Sb3 or Zn6-d Sb5. Its composition, structure, stability and polymorphs. Structure and stability of Zn1-d Sb Author(s) Mozharivskyj, Yu.;Pecharsky, A.O.;Bud'ko, S.;Miller, G.J. Reference Chemistry of Materials (1,1989- (2004), 16(8), 1580-1589 Unit Cell 4.33185(8) 4.33185(8) 11.3742(4) 90 90 120 Vol 184.84 Z 6 Space Group R -3 m H SG Number 166 Cryst Sys trigonal/rhombohedral Pearson hR2 Wyckoff c R Value .039 Red Cell RH 4.331 4.331 4.542 61.518 61.518 60 61.615 Trans Red 0.000 1.000 0.000 / 1.000 1.000 0.000 / 0.333 0.667 -0.333 Comments Zn/Sn ratio not refined. Small solubility of zinc in antimony cannot be excluded. Rietveld profile refinement applied Temperature in Kelvin: 793 Structure type : As X-ray diffraction (powder) Atom # OX SITE x y z SOF H ITF(B) Sb 1 +0 6 c 0. 0. 0.26629(7) 1. 0 1.79(2) *end for ICSD #55402 |
4楼2009-10-29 14:02:45
meimeidyh
铁杆木虫 (著名写手)
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aylayl08(金币+2,VIP+0):感谢参与 10-29 16:06
静峰(金币+4,VIP+0): 10-30 21:10
aylayl08(金币+2,VIP+0):感谢参与 10-29 16:06
静峰(金币+4,VIP+0): 10-30 21:10
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*data for ICSD #409754 Coll Code 409754 Rec Date 2004/10/01 Chem Name Antimony - I Structured Sb Sum Sb1 ANX N D(calc) 7.03 Title Refinement of the crystal structure of Sb-I at 2.22 GPa Author(s) Aksel'rud, L.G.;Hanfland, M.;Schwarz, U. Reference Zeitschrift fuer Kristallographie - New Crystal Structures (2003), 218, 414-414 Unit Cell 4.2687(2) 4.2687(2) 10.9244(6) 90. 90. 120. Vol 172.39 Z 6 Space Group R -3 m H SG Number 166 Cryst Sys trigonal/rhombohedral Pearson hR2 Wyckoff c R Value .059 Red Cell RH 4.268 4.268 4.397 60.961 60.961 60 57.464 Trans Red 0.000 1.000 0.000 / 1.000 1.000 0.000 / 0.333 0.667 -0.333 Comments Pressure in MPa: 2220 Synchrotron radiation (powder) Temperature in Kelvin: 295 Atom # OX SITE x y z SOF H Sb 1 +0 6 c 0 0 0.23616(1) 1. 0 Lbl Type U11 U22 U33 U12 U13 U23 Sb1 Sb0+ 0.0380(5) 0.0380(5) 0.0456(9) 0.0190(3) 0 0 *end for ICSD #409754 |
2楼2009-10-29 13:10:03
haoban
★ ★
aylayl08(金币+2,VIP+0):谢谢提供信息 10-29 18:09
aylayl08(金币+2,VIP+0):谢谢提供信息 10-29 18:09
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*data for ICSD #81735 Coll Code 81735 Rec Date 1997/05/13 Mod Date 2003/04/01 Chem Name Magnesium Germanide (2/1) Structured Mg2 Ge Sum Ge1 Mg2 ANX NO2 D(calc) 3.09 Title Studies on A B2 - type intermetallic compounds.I. Mg2 Ge and Mg2 Sn: single-crystal structure refinement and ab initio calculations Author(s) Grosch, G.H.;Range, K.-J. Reference Journal of Alloys Compd. (1996), 235, 250-255 Unit Cell 6.3849(4) 6.3849(4) 6.3849(4) 90. 90. 90. Vol 260.29 Z 4 Space Group F m -3 m SG Number 225 Cryst Sys cubic Pearson cF12 Wyckoff c a R Value .015 Red Cell F 4.514 4.514 4.514 60 60 60 65.073 Trans Red 0.500 0.500 0.000 / 0.000 0.500 0.500 / 0.500 0.000 0.500 Comments The structure has been assigned a PDF number: 2-1135 Structure type : CaF2 Atom # OX SITE x y z SOF H Ge 1 +0 4 a 0 0 0 1. 0 Mg 1 +0 8 c 0.25 0.25 0.25 1. 0 Lbl Type U11 U22 U33 U12 U13 U23 Ge1 Ge0+ 0.0072(2) 0.0072(2) 0.0072(2) 0 0 0 Mg1 Mg0+ 0.0109(2) 0.0109(2) 0.0109(2) 0 0 0 *end for ICSD #81735 |
3楼2009-10-29 14:00:06
5楼2009-10-29 15:09:35