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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`
CrystalPlot
​
CrystalPlot
[crystal]
plots the atom structure of
crystal
.
​
Details and Options

Examples  
(16)
Basic Examples  
(4)
In[1]:=
CrystalPlot
["SodiumChloride","StructureSize"{1,1,1}]
Out[1]=
In[2]:=
CrystalPlot
["Sodalite","StructureSize"{1,1,1},"AtomRadius"0.4]
Out[2]=
​
In[1]:=
CrystalPlot
["Corundum","StructureSize"{1,1,1},"AtomRadius"0.4,ViewPointFront]
Out[1]=
​
In[1]:=
CrystalPlot
["Ice","StructureSize"{3,2,1}]
Out[1]=
​
Defining a list of all the “original” crystal that come with the package:
In[1]:=
originalKeys=
ResetCrystalData
[]
Out[1]=
{Aluminium,Austenite,CalciumFluoride,Cobalt(II)Fluoride,Copper,CopperTungstenOxide,Corundum,Diamond,Ferrite,GalliumArsenide,Germanium,Glycyl-L-alanine,Ice,LanthanumHexaboride,LithiumCobaltate,LithiumManganesePhosphate,ManganeseSilicon,Nickel,OxalicAcid,Perovskite,Polonium,PrussianBlue,Quartz,Silicon,Silver,Sodalite,SodiumChloride,Sphalerite,Tungsten,Zinc}
Randomly select nine crystals and display the unit cells (name/label shown as tooltip):
In[2]:=
randomSamples=RandomSample[originalKeys,9];​​plots=
CrystalPlot
[#,"StructureSize"{1,1,1}]&/@randomSamples;​​Multicolumn[Thread@Tooltip[plots,randomSamples],3]
Out[2]=

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