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zw_tju

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[交流] 【求助】Cu3Al的晶体结构

急求Cu3Al的晶体结构，空间点群，晶格常数和原子占位

[ Last edited by SHY31 on 2008-8-20 at 21:59 ]

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1楼 2008-08-20 19:40:35

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westlife198207

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有两种不同的SG，都给你贴过来了；
*data for ICSD #150823
Coll Code 150823
Rec  Date 2006/04/01
Chem Name Copper Aluminium (3/1) - Beta1
Structured  Cu3 Al
Sum       Al1 Cu3
ANX       NO3
D(calc)    7.33
Title    The transformation process of beta-phase of Cu-Al system and the
         effect of Mn addition upon it. V. On the relationship among the
         metastable phases and their crystal structure
Author(s) Tarora, I.
Reference Journal of the Japan Institut of Metals (see: Nihon Kinzoku Gakkai-Shi)
         (1949), 13(9), 1-4
Unit Cell 5.82 5.82 5.82 90. 90. 90.
Vol       197.14
Z          4
Space Group F m -3 m
SG Number 225
Cryst Sys cubic
Pearson    cF16
Wyckoff    c b a
Red Cell F  4.115 4.115 4.115 60 60 60 49.284
Trans Red 0.500 0.500 0.000 / 0.000 0.500 0.500 / 0.500 0.000 0.500
Comments The beta1 phase is obtained by cooling from the beta-phase:
         body centered cubic, disordered, a=2.93
         A from kX
         The structure has been assigned a PDF number (calculated
         powder diffraction data): 01-073-2762
         Structure type : BiF3/Cu2MnAl
         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
Al 1  +0 4 a 0.       0.       0.          1.       0
Cu 1  +0 4 b 0.5       0.5       0.5          1.       0
Cu 2  +0 8 c 0.250    0.250    0.250       1.       0
*end for ICSD #150823

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2楼2008-08-21 03:35:24

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westlife198207

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第二种：
*data for ICSD #151216
Coll Code 151216
Rec  Date 2006/10/01
Chem Name Aluminium Copper (1/3) - Gamma'
Structured  Al Cu3
Sum       Al1 Cu3
ANX       NO3
D(calc)    7.26
Title    Transformations in eutectoid alloys of Cu - Al. V. Structure of the
         martensitic phase gamma' and the mechanism of the beta1 - gamma'
         transformation
Author(s) Kurdjumov, G.;Mireckij, V.;Stelleckaja, T.
Reference Zhurnal Tekhnicheskoi Fiziki
         (1938), 8, 1959-1972
Unit Cell 4.52 5.21 4.23 90. 90. 90.
Vol       99.61
Z          2
Space Group P 2 m m
SG Number 25
Cryst Sys orthorhombic
Pearson    oP8
Wyckoff    f e d c b a
Red Cell P  4.23 4.52 5.21 90 90 90 99.613
Trans Red 0.000 0.000 1.000 / 1.000 0.000 0.000 / 0.000 1.000 0.000
Comments A from kX
         Space group in paper Pmaa doesn't fit positioms
         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
Al 1  +0 1 a 0.       0.       0.          1.       0
Al 2  +0 1 d 0.333    0.5       0.5          1.       0
Cu 1  +0 1 c 0.       0.5       0.          1.       0
Cu 2  +0 1 b 0.333    0.       0.5          1.       0
Cu 3  +0 2 e 0.5       0.250    0.          1.       0
Cu 4  +0 2 f 0.833    0.250    0.5          1.       0
*end for ICSD #151216

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3楼2008-08-21 03:35:59

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