Powder X-ray diffraction from cubic lattices

Kinematical intensities for one-atom and two-atom cubic structures. Peak positions come from Bragg's law; intensities from multiplicity, structure factor, Lorentz–polarisation, and an isotropic Debye–Waller factor.

calculated pattern

Structure

Atom A

Atom B

Lattice parameter Å

Load a real material

Radiation

Source

Wavelength Å

Include Kα₂, at half the Kα₁ intensity

2θ range 5–°

Thermal motion — Debye–Waller

B_iso of atom A Å²

B_iso of atom B Å²

Draw the falloff envelope

Sample and instrument

Crystallite size

Instrumental width °

Lorentzian fraction

Add counting statistics

What goes into the intensity — switch these off one at a time to see how much each one shapes the pattern

Unit cell

Drag to rotate. The blur around each atom is drawn at 3u_rms, taken from B_iso.

Reflections

h k l	N	d (Å)	Q (Å⁻¹)	2θ (°)	m	\|F\|²	DW	I_rel