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hanyanli0475銅蟲 (小有名氣)
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[求助]
建模 面心正交晶格 體心四方晶格
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 各位高手大家好，我今天看了一篇文獻(xiàn)，講鎵有很多種結(jié)構(gòu)，其中屬（a-Ga）面心正交晶格總能最穩(wěn)定。我現(xiàn)在想用MS建模，可以沒(méi)有找到Ga的相關(guān)結(jié)構(gòu)，請(qǐng)問(wèn)在MS中哪一種化合物的晶格結(jié)構(gòu)是面心正交晶格呢？？還有哪一種化合物屬于體心四方晶格呢？？ 急求幫助，各位高手幫幫忙哦�。� |
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fzx2008: 金幣+2, 謝謝指教 2012-06-21 14:26:23
fzx2008: 金幣+2, 謝謝指教 2012-06-21 14:26:23
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ibrav is the structure index: ibrav structure celldm(2)-celldm(6) 0 "free", see above not used 1 cubic P (sc) not used 2 cubic F (fcc) not used 3 cubic I (bcc) not used 4 Hexagonal and Trigonal P celldm(3)=c/a 5 Trigonal R celldm(4)=cos(alpha) 6 Tetragonal P (st) celldm(3)=c/a 7 Tetragonal I (bct) celldm(3)=c/a 8 Orthorhombic P celldm(2)=b/a,celldm(3)=c/a 9 Orthorhombic base-centered(bco) celldm(2)=b/a,celldm(3)=c/a 10 Orthorhombic face-centered celldm(2)=b/a,celldm(3)=c/a 11 Orthorhombic body-centered celldm(2)=b/a,celldm(3)=c/a 12 Monoclinic P celldm(2)=b/a,celldm(3)=c/a, celldm(4)=cos(ab) 13 Monoclinic base-centered celldm(2)=b/a,celldm(3)=c/a, celldm(4)=cos(ab) 14 Triclinic celldm(2)= b/a, celldm(3)= c/a, celldm(4)= cos(bc), celldm(5)= cos(ac), celldm(6)= cos(ab) For P lattices: the special axis (c) is the z-axis, one basal-plane vector (a) is along x, the other basal-plane vector (b) is at angle gamma for monoclinic, at 120 degrees for trigonal and hexagonal lattices, at 90 degrees for cubic, tetragonal, orthorhombic lattices sc simple cubic ==================== a1 = a(1,0,0), a2 = a(0,1,0), a3 = a(0,0,1) fcc face centered cubic ==================== a1 = (a/2)(-1,0,1), a2 = (a/2)(0,1,1), a3 = (a/2)(-1,1,0). bcc body entered cubic ==================== a1 = (a/2)(1,1,1), a2 = (a/2)(-1,1,1), a3 = (a/2)(-1,-1,1). simple hexagonal and trigonal(p) ==================== a1 = a(1,0,0), a2 = a(-1/2,sqrt(3)/2,0), a3 = a(0,0,c/a). trigonal(r) =================== for these groups, the z-axis is chosen as the 3-fold axis, but the crystallographic vectors form a three-fold star around the z-axis, and the primitive cell is a simple rhombohedron. The crystallographic vectors are: a1 = a(tx,-ty,tz), a2 = a(0,2ty,tz), a3 = a(-tx,-ty,tz). where c=cos(alpha) is the cosine of the angle alpha between any pair of crystallographic vectors, tc, ty, tz are defined as tx=sqrt((1-c)/2), ty=sqrt((1-c)/6), tz=sqrt((1+2c)/3) simple tetragonal (p) ==================== a1 = a(1,0,0), a2 = a(0,1,0), a3 = a(0,0,c/a) body centered tetragonal (i) ================================ a1 = (a/2)(1,-1,c/a), a2 = (a/2)(1,1,c/a), a3 = (a/2)(-1,-1,c/a). simple orthorhombic (p) ============================= a1 = (a,0,0), a2 = (0,b,0), a3 = (0,0,c) bco base centered orthorhombic ============================= a1 = (a/2,b/2,0), a2 = (-a/2,b/2,0), a3 = (0,0,c) face centered orthorhombic ============================= a1 = (a/2,0,c/2), a2 = (a/2,b/2,0), a3 = (0,b/2,c/2) body centered orthorhombic ============================= a1 = (a/2,b/2,c/2), a2 = (-a/2,b/2,c/2), a3 = (-a/2,-b/2,c/2) monoclinic (p) ============================= a1 = (a,0,0), a2= (b*sin(gamma), b*cos(gamma), 0), a3 = (0, 0, c) where gamma is the angle between axis a and b base centered monoclinic ============================= a1 = ( a/2, 0, -c/2), a2 = (b*cos(gamma), b*sin(gamma), 0), a3 = ( a/2, 0, c/2), where gamma is the angle between axis a and b triclinic ============================= a1 = (a, 0, 0), a2 = (b*cos(gamma), b*sin(gamma), 0) a3 = (c*cos(beta), c*(cos(alpha)-cos(beta)cos(gamma))/sin(gamma), c*sqrt( 1 + 2*cos(alpha)cos(beta)cos(gamma) - cos(alpha)^2-cos(beta)^2-cos(gamma)^2 )/sin(gamma) ) where alpha is the angle between axis b and c beta is the angle between axis a and c gamm is the angle between axis a and b |
4樓2012-06-21 11:23:11
5樓2012-06-21 17:13:22
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