Database of Zeolite Structures
 
Calculate a powder diffraction pattern
Enter the crystal data of your sturcture in the fields below and then press the submit button.
Warning: no checking is performed. Please make sure that the data entered are sensible
  Material name
  Composition
  Space group: Setting:  
  Unit cell: a = b = c =  
    α = β = γ =  
  Atomic coordinates: Atom name Form factor x y z PP B(iso)  
     
Input Profile Parameters
  Wavelength:
  2θ range:
  Step size:
  Polarization factor:
  Background:
  Reference peak is
    peak closest to °2θ
    reflection (hkl)
       scaled to
  Intensity axis:
     
Peak shape
  Pseudo-Voigt: (1-n)Gaussian + n Lorentzian
  FWHM = sqrt (U + V tan θ + W tan2θ)
  Mixing parameter (n): %
  Peak range: FWHM
  Peak width:
       set UVW at: U =   V =   W =
       Calculate UVW such that FWHM =
    FWHM =
       FWHM =
   
Select Output
 
List hkl and intensity
List powder pattern
plot powder pattern

Copyright © 2017 Structure Commission of the International Zeolite Association (IZA-SC)