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MaXrd

Guides

  • MaXrd – Mathematica X-ray diffraction package

Tech Notes

  • Applying crystal data
  • Basic computations
  • Computations on reflections
  • Formulas in crystallography
  • Importing crystal data
  • Quick guide to conditions
  • References
  • Symmetry calculations
  • The association structure of crystallographic data
  • Using the rotation options

Symbols

  • AttenuationCoefficient
  • BraggAngle
  • ConstructDomains
  • CrystalDensity
  • CrystalFormulaUnits
  • CrystalPlot
  • DarwinWidth
  • DistortStructure
  • DomainPlot
  • EmbedStructure
  • ExpandCrystal
  • ExportCrystalData
  • ExtinctionLength
  • FindPixelClusters
  • GetAtomCoordinates
  • GetAtomicScatteringFactors
  • GetCrystalMetric
  • GetElements
  • GetLatticeParameters
  • GetLaueClass
  • GetScatteringCrossSections
  • GetSymmetryData
  • GetSymmetryOperations
  • ImportCrystalData
  • InputCheck
  • InterplanarSpacing
  • MergeDomains
  • MergeSymmetryEquivalentReflections
  • MillerNotationToList
  • MillerNotationToString
  • ReciprocalImageCheck
  • ReciprocalSpaceSimulation
  • ReflectionList
  • RelatedFunctionsGraph
  • ResetCrystalData
  • ResizeStructure
  • SimulateDiffractionPattern
  • StructureFactor
  • StructureFactorTable
  • SymmetryEquivalentPositions
  • SymmetryEquivalentReflections
  • SymmetryEquivalentReflectionsQ
  • SynthesiseStructure
  • SystematicAbsentQ
  • ToStandardSetting
  • TransformAtomicDisplacementParameters
  • UnitCellTransformation
  • $CrystalData
  • $GroupSymbolRedirect
  • $LaueClasses
  • $MaXrdPath
  • $MaXrdVersion
  • $PeriodicTable
  • $PointGroups
  • $SpaceGroups
  • $TransformationMatrices
StianRamsnes`MaXrd`
StructureFactorTable
​
StructureFactorTable
[crystal]
produces a table of structure factors, phases, Bragg angles, extinction lengths and Darwin widths for a given
crystal
.
​
​
StructureFactorTable
[crystal,λ]
produces the same table for a given
crystal
but using wavelength
λ
.
​
​
StructureFactorTable
[crystal,λ,condition]
produces the same table, but reflections that do not follow the pattern of
condition
will be disregarded.
​
Details and Options

Examples  
(13)
Basic Examples  
(3)
In[1]:=
StructureFactorTable
["Silicon",1.541]
Out[1]=
​
Structure factor
Phase
Bragg angle
Extinction length
Darwin width
(hkl)
|
F
hkl
|
ϕ
hkl
[°]
θ
B
[°]
Λ
0
[µm]
2
δ
os
[µrad]
(022)
69.608
-177.890
23.658
7.817
17.073
(111)
60.366
-178.250
14.225
6.950
29.630
(004)
58.440
-177.570
34.576
17.735
5.919
(224)
50.783
2.716
44.030
214.610
0.457
(113)
45.685
-177.750
28.070
14.491
8.152
(044)
44.515
3.003
53.375
28.752
3.563
(133)
39.142
2.540
38.200
40.080
2.518
(115)
34.153
2.822
47.493
124.250
0.793
(333)
34.153
2.822
47.493
124.250
0.793
(135)
30.005
3.114
57.070
30.060
3.576
​
In[1]:=
StructureFactorTable
["Germanium",1.541,"Sort"4,"Keep"7]
Out[1]=
​
Structure factor
Phase
Bragg angle
Extinction length
Darwin width
(hkl)
|
F
hkl
|
ϕ
hkl
[°]
θ
B
[°]
Λ
0
[µm]
2
δ
os
[µrad]
(111)
146.850
-178.070
13.643
3.196
66.960
(022)
175.700
-177.770
22.655
3.375
40.883
(113)
114.930
-177.620
26.851
6.130
19.856
(004)
144.700
-177.380
33.006
7.090
15.144
(133)
95.927
2.757
36.414
14.726
6.973
(224)
122.620
2.985
41.848
30.979
3.186
(333)
81.855
3.121
45.042
3,449.900
0.028
​
In[1]:=
StructureFactorTable
["LanthanumHexaboride",1.541,"Keep"10]
Out[1]=
​
Structure factor
Phase
Bragg angle
Extinction length
Darwin width
(hkl)
|
F
hkl
|
ϕ
hkl
[°]
θ
B
[°]
Λ
0
[µm]
2
δ
os
[µrad]
(111)
49.238
10.586
18.726
4.232
38.121
(011)
48.802
10.676
15.196
3.930
49.344
(002)
47.794
10.912
21.759
4.773
29.849
(122)
42.503
12.298
33.783
10.199
10.406
(012)
41.053
12.719
24.485
6.138
21.186
(013)
40.140
13.030
35.883
13.171
7.842
(033)
38.022
13.784
51.848
18.376
5.495
(004)
37.955
13.803
47.851
43.871
2.247
(001)
37.661
13.865
10.682
4.717
57.098
(022)
34.803
15.044
31.618
10.555
10.410
Scope  
(2)

Options  
(6)

Possible Issues  
(2)

SeeAlso
StructureFactor
 
▪
ReflectionList
 
▪
ExtinctionLength
 
▪
BraggAngle
 
▪
DarwinWidth
 
▪
GetCrystalMetric
 
▪
$CrystalData
 
▪
GetAtomicScatteringFactors
RelatedGuides
▪
MaXrd – Mathematica X-ray diffraction package
RelatedLinks
▪
A. Authier,
Dynamical Theory of X-Ray Diffraction
. Oxford University Press, 2001.
""

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