Scattering calculator
Generate allowed Bragg peaks from a unit cell, space group, and wavelength. Optional scattering-plane HKLs add in-plane and out-of-plane angles.
Disclaimer: These tools are experimental and may still have bugs/errors. If you spot one, please tell me!
Nuclear Bragg peaks
Enter parameters and calculate to generate peaks.
| HKL | d (Å) | 2θ (deg) | |Q| (Å⁻¹) | Mult. | F_real | F_imag | |F| | Intensity | Rate est. (s⁻¹) | In-plane (deg) | Out-of-plane (deg) | Rotation ω (deg) |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| No peaks calculated yet. | ||||||||||||
Magnetic Bragg peaks
Enable the magnetic estimator and load atom positions to estimate neutron magnetic satellites.
| HKL | d (Å) | 2θ (deg) | |Q| (Å⁻¹) | F_real (fm) | F_imag (fm) | |F| (fm) | Intensity (fm²) | Rate est. (s⁻¹) | Parent τ | Rel. nuclear max | Overlap |
|---|---|---|---|---|---|---|---|---|---|---|---|
| No magnetic estimate calculated yet. | |||||||||||
Extinction rules
Systematic absences applied to the peak list for the current space group (Bravais centering by default):
- Enter a space group and calculate to see the active rules.
Alternative twin domains
Twins the lattice permits for this space group. Obverse/reverse twins fill in otherwise-absent reflections; merohedral twins keep the same reflection conditions but overlap reflections (biasing intensities). Pseudo-merohedral twins from accidental metric coincidences are not considered.
Scattering angle definitions
When a scattering plane is provided, ω is the smallest signed crystal rotation about the out-of-plane axis that satisfies cos(φ + ω) = −sin(θ)/cos(χ), including both symmetric detector branches (φ = in-plane angle, χ = out-of-plane angle, θ = Bragg angle).