如何查找某种晶体的结构参数（晶格常数和各个原子位置坐标）
如何查找某种晶体的结构参数（晶格常数和各个原子位置坐标）
我以前的查找都是通过google，找到某篇文章，再依次查找，但是这样很慢，很费时。
有些没有这样的手册或者免费的数据库？
请各位虫友多指导，十分谢谢
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我想计算GaAs晶体，需要晶体结构参数，查到不少高压下的参数，但是我想要常态下的
Handbook of Chemistry and physics
or
III-V compound semiconductor from
http://en.wikipedia.org/wiki/Gallium_arsenide
good luck
*data for ICSD #107946
Coll Code 107946
Rec Date 2006/10/01
Chem Name Gallium Arsenide
Structured Ga As
Sum As1 Ga1
ANX AX
D(calc) 5.32
Title Thermal vibrations and bonding in Ga As: an extended-face crystal
study
Author(s) Stevenson, A.W.
Reference Acta Crystallographica A (39,1983-)
(1994), 50, 621-632
Unit Cell 5.652(1) 5.652(1) 5.652(1) 90. 90. 90.
Vol 180.55
Z 4
Space Group F -4 3 m
SG Number 216
Cryst Sys cubic
Pearson cF8
Wyckoff c a
R Value .007
Red Cell F 3.996 3.996 3.996 60 60 60 45.138
Trans Red 0.500 0.500 0.000 / 0.000 0.500 0.500 / 0.500 0.000 0.500
Comments Temperature in Kelvin: 296
Structure type : ZnS(cF8)
X-ray diffraction from single crystal
Atom # OX SITE x y z SOF H
Ga 1 +3 4 a 0 0 0 1. 0
As 1 -3 4 c 0.25 0.25 0.25 1. 0
*end for ICSD #107946
*data for ICSD #43950
Coll Code 43950
Rec Date 2000/07/15
Chem Name Gallium Arsenide (1/1) - Hp
Structured Ga As
Sum As1 Ga1
ANX AX
D(calc) 7.73
Title Structural phase transitions in Ga As to 108 GPa
Author(s) Weir, S.T.;Vohra, J.K.;Vanderborgh, C.A.;Ruoff, A.L.
Reference Physical Review, Serie 3. B - Condensed Matter (18,1978-)
(1989), 39, 1280-1285
Unit Cell 4.92(1) 4.79(1) 2.635(6) 90. 90. 90.
Vol 62.1
Z 2
Space Group I m m 2
SG Number 44
Cryst Sys orthorhombic
Pearson oI4
Wyckoff b a
R Value .177
Red Cell I 2.635 3.677 3.677 81.275 69.006 69.006 31.049
Trans Red 0.000 0.000 -1.000 / 0.500 0.500 -0.500 / 0.500 -0.500 -0.500
Comments Stable above 24 GPa
The structure has been assigned a PDF number (calculated
powder diffraction data): 01-089-3290
Pressure in MPa: 28100
X-ray diffraction (powder)
At least one temperature factor missing in the paper.
Atom # OX SITE x y z SOF H
Ga 1 +3 2 b 0 0.5 0.425 1. 0
As 1 -3 2 a 0 0 0 1. 0
*end for ICSD #43950
*data for ICSD #67773
Coll Code 67773
Rec Date 1994/06/30
Chem Name Gallium Arsenide
Structured Ga As
Sum As1 Ga1
ANX AX
D(calc) 5.62
Title Zinc-blende-Wurtzite polytypism in semiconductors
Author(s) Yeh, C.;Lu, Z.W.;Froyen, S.;Zunger, A.
Reference Physical Review, Serie 3. B - Condensed Matter (18,1978-)
(1992), 46(16), 10086-10097
Unit Cell 3.912 3.912 6.441 90. 90. 120.
Vol 85.37
Z 2
Space Group P 63 m c
SG Number 186
Cryst Sys hexagonal
Pearson hP4
Wyckoff b2
Red Cell P 3.912 3.912 6.441 90 90 120 85.365
Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000
Comments The structure has been assigned a PDF number (calculated
powder diffraction data): 01-080-0003
Structure calculated theoretically
Structure type : ZnS(2H)
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
Ga 1 +3 2 b 0.3333 0.6667 0 1. 0
As 1 -3 2 b 0.3333 0.6667 0.374 1. 0
*end for ICSD #67773
*data for ICSD #43951
Coll Code 43951
Rec Date 2000/07/15
Chem Name Gallium Arsenide (1/1) - Hp
Structured Ga As
Sum As1 Ga1
ANX AX
D(calc) 7.65
Title Structural phase transitions in Ga As to 108 GPa
Author(s) Weir, S.T.;Vohra, J.K.;Vanderborgh, C.A.;Ruoff, A.L.
Reference Physical Review, Serie 3. B - Condensed Matter (18,1978-)
(1989), 39, 1280-1285
Unit Cell 2.482(6) 4.83(1) 2.618(6) 90. 90. 90.
Vol 31.38
Z 1
Space Group P m m 2
SG Number 25
Cryst Sys orthorhombic
Pearson oP2
Wyckoff b a
R Value .177
Red Cell P 2.482 2.618 4.83 89.999 89.999 90 31.385
Trans Red 1.000 0.000 0.000 / 0.000 0.000 1.000 / 0.000 -1.000 0.000
Comments Stable form between 16.6 and 24 GPa
The structure has been assigned a PDF number (calculated
powder diffraction data): 01-089-3291
Pressure in MPa: 22900
X-ray diffraction (powder)
At least one temperature factor missing in the paper.
Atom # OX SITE x y z SOF H
Ga 1 +3 1 b 0 0.5 0.35 1. 0
As 1 -3 1 a 0 0 0 1. 0
*end for ICSD #43951
*data for ICSD #41992
Coll Code 41992
Rec Date 2000/07/15
Chem Name Gallium Arsenide - Hp
Structured Ga As
Sum As1 Ga1
ANX AX
D(calc) 5.79
Title Tetrahedral structures and phase transitions in III-V semiconductors
Author(s) Crain, J.;Piltz, R.O.;Ackland, G.J.;Clark, S.J.;Payne, M.C.;Milman,
V.;Lin, J.S.;Hatton, P.D.;Nam, Y.H.
Reference Physical Review, Serie 3. B - Condensed Matter (18,1978-)
(1994), 50, 8389-8401
Unit Cell 6.922 6.922 6.922 90. 90. 90.
Vol 331.66
Z 8
Space Group P a -3
SG Number 205
Cryst Sys cubic
Pearson cP16
Wyckoff c2
Red Cell P 6.922 6.922 6.922 90 90 90 331.661
Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000
Comments Ab initio calculations, atoms shifted by 1/4 1/4 1/4
Given space group was P213
The structure has been assigned a PDF number (calculated
powder diffraction data): 01-079-0614
Structure calculated theoretically
Structure type : CuCl
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
Ga 1 +3 8 c 0.3447 0.3447 0.3447 1. 0
As 1 -3 8 c 0.1466 0.1466 0.1466 1. 0
*end for ICSD #41992，