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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`
StructureFactor
​
StructureFactor
[crystal,{h,k,l}]
calculates the structure factor of the
hkl
reflection for
crystal
at wavelength stored in
$CrystalData
.
​
​
StructureFactor
[crystal,{h,k,l},λ]
calculates the structure factor of the
hkl
reflection for
crystal
at wavelength
λ
.
​
​
StructureFactor
[crystal,{{
h
1
,
k
1
,
l
1
},{
h
2
,
k
2
,
l
2
},…},λ]
calculates the structure factor of the
hkl
i
reflections for
crystal
at wavelength
λ
.
​
Details and Options

Examples  
(8)
Basic Examples  
(3)
The structure factor of the
(111)
reflection of silicon, with the
Mo
Kα
1
wavelength:
In[1]:=
StructureFactor
["Silicon",{1,1,1},0.709317]
Out[1]=
{59.3744,
-179.62
°
}
In[2]:=
StructureFactor
["Silicon",{0,2,2},0.709317]
Out[2]=
{68.2257,
-179.542
°
}
​
In[1]:=
StructureFactor
["Diamond",{0,2,2},1.541]
Out[1]=
{15.4758,
-179.738
°
}
​
Ten pseudorandom, single-digit reflections with positive indices:
In[1]:=
hkl=RandomInteger[9,{10,3}]
Out[1]=
{{4,2,3},{9,8,0},{2,6,8},{0,7,1},{3,4,4},{3,5,4},{0,8,1},{2,7,8},{6,9,1},{6,3,7}}
Their corresponding structure factors (with phase). Extinct reflections are set to zero.
In[2]:=
StructureFactor
["Cobalt(II)Fluoride",hkl,0.9876]
Out[2]=
{{0,
0
°
},{0,
0
°
},{0.459828,
22.0685
°
},{2.34492,
8.02611
°
},{0,
0
°
},{0.61331,
28.1365
°
},{0,
0
°
},{0,
0
°
},{0.591587,
20.5173
°
},{0.788741,
14.6806
°
}}
Options  
(5)

SeeAlso
$CrystalData
 
▪
AttenuationCoefficient
 
▪
MillerNotationToString
 
▪
SystematicAbsentQ
 
▪
GetCrystalMetric
 
▪
GetAtomicScatteringFactors
 
▪
ToStandardSetting
 
▪
MergeSymmetryEquivalentReflections
 
▪
ReflectionList
 
▪
StructureFactorTable
 
▪
SymmetryEquivalentPositions
 
▪
ExtinctionLength
RelatedGuides
▪
MaXrd – Mathematica X-ray diffraction package
""

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