Atoms Parameters Refinement Dialog

 

 

 

Label

Identification characters for atom or object.

 

Ntyp

Link to scattering data of the atom. In general, chemical symbol in upper case to access internal table.

 

Mag. Rot

Ordinal number of the magnetic rotation matrices applied to the magnetic moment of the atom. To be given only in the case of a magnetic phase

 

Prog. Vect [IK]

Number of the propagation vector to which the atom contributes. If  the atom is used for all the propagation vectors in the calculation of structure factor. If , the atom contributes to  and to the vector  

 

X, Y, Z

Fractional atomic coordinates.

 

B

Isotropic displacement (temperature) parameter in Å2

 

Occ

Occupation number i.e. chemical occupancy × site multiplicity (can be normalised to the multiplicity of the general position of the group).

 

Thermal Factor

The options are:

 

Isotropic

No anisotropic temperature factors are given.

 

Mag

 

Anisoc

 

Mag + Anisor

 

Form Factor

 

Biso -> Baniso

Convert this atom to Anisotropic the next time that run Fullprof in automatic form.

 

Ndvk

 

RX, RY, RZ

Components along the crystallographic axis of the magnetic moments, in units of Bohr magnetons.

 

RM, RPHI, RTHET

These three parameters correspond to the spherical components of the magnetic moment , in the following order: .  is the magnitude of the Fourier component of magnetic moment,  and  are spherical angles of vector .

 

If the magnetic phase is incommensurate or described in the crystallographic cell with the help of a propagation vector, these components (RX, RY, RZ or RM, RPHI, RTHET) are actually the real part of the Fourier component of the magnetic moment of the atom (  ).

 

IX, IY, IZ

Imaginary components of the Fourier coefficient of magnetic moment, in units of Bohr magnetons.

 

IM, IPHI, ITHET

Imaginary spherical magnetic moment components.

 

Mphase

Magnetic phase of the atom in units of .

 

The vector corresponding to the Fourier component of the magnetic moments is defined as:

 

                                                         

The components of the real, , and imaginary, , parts are given with respect to a basis of unit vectors along the crystallographic unit cell.

 

B11, B22, B33, B12, B13, B23

Anisotropic displacement (temperature) parameters (  ) are all refinable for X-ray or nuclear Neutron scattering.

 

F1, F2, F3, …,F14

The parameters F1 to F14 are used for X-ray or nuclear Neutron scattering if Thermal Factor is set to SpecFormFactor. The meaning of the coefficients is explained in the manual of Fullprof.

 

DX, DY, DZ, Dxi, Dyi, Dzi

The symmetry operators must belong to the group of the propagation vector , so some atoms need, in general, to be repeated for the rest of positions not generated by .

The displacement  of an atom  in the  cell is calculated as:

, and  

Where the components of the vectors  and  (nk=1…Ndvk) are defined in each row where Dx, Dy, Dz, Dxi, Dyi, Dzi are inputed. The propagation vector PVK is one of the propagation vectors of the phase.

 

 

DPhas

 

 

 

Colour notes