Rowan computes space groups and X-ray diffraction (XRD) peaks from periodic crystal structures.
The space group is determined from the symmetry operations of the crystal and reported as both the international symbol and the space group number.
Peak intensities are computed from structure factors using Cromer–Mann atomic form factors, then normalized so the strongest peak has intensity 100. Lorentz–polarization factors are applied automatically.
Four standard X-ray sources are available:
| Source | Wavelength (Ã…) | Notes |
|---|---|---|
| Cu Kα | 1.5406 | Standard laboratory source |
| Mo Kα | 0.7107 | Shorter wavelength; good for small molecules and single-crystal work |
| Co Kα | 1.7890 | Common for iron-containing samples |
| Ag Kα | 0.5608 | Very short; suited to high-pressure or high-angle measurements |