Structure factor calculator for neutron : Fcal-n.js

Crystal structure

Load cif file:

Space group:

a = Å,	b = Å,	c = Å,
α = deg,	β = deg,	γ = deg.

Label	Symbol	x	y	z	Occ.	_iso	b_c	Show	Color

The coherent scattering lengths, b_c, are taken from Neutron scattering lengths and cross sections (https://www.ncnr.nist.gov/resources/n-lengths/), and are not changeable in the textboxes above.
If there are textboxes showing "NaN", please input appropreate numbers manually, and click "Update parameters" button.
Number of independent atoms is up to 20.
Some of the textboxes are not editable. This means that the parameters in these boxes are not allowed to change. See the [Nuc. Str. Factors]->[Str. Analysis(SC)] tab for details on the constraints for the xyz coordinates.

Unit cell viewer

Hor. angle:		Vert. angle:
Distance:		Scale:

All atoms and SymOps. Aniso. Displacement Factors Nuclear Structure Factors Magnetic Atoms Mag. Str. Factors (CM) Mag. Str. Factors (ICM)

All atomic positions

All symmetry operations

U_ij =	U₁₁	U₁₂	U₁₃
	U₂₁	U₂₂	U₂₃
	U₃₁	U₃₂	U₃₃

Calculation Intensity Map Decompose Str. Analysis (SC) Powder Diffraction

HKL input

Auto generation
Manual input [Ex.) 1 1 0 (separated by space(s))]

Conditions

Q range : Q_max = Å^-1
2θ_max and E_i : 2θ_max = deg, E_i= meV
2θ_max and λ_i : 2θ_max = deg, λ_i= Å

Results

Download the calculated structure factors as a text file.

Definitions

Q : Length of the scattering vector. \(|\boldsymbol{Q}|=|\boldsymbol{k}_i-\boldsymbol{k}_f|=2\pi/d_{hkl}\)
2th : Scattering angle, 2θ.
Lorentz : Lorentz factor for ω or θ-2θ scans for a single crystal. \(\lambda^3/\sin2\theta\)
Ical : Integrated intensity of the Bragg peak at (H,K,L). \(|F_{cal}|^2\lambda^3/\sin2\theta\)
|Fcal| : Nuclear structure factor, \(|F_{cal}| = |\sum_jg_jb_jT_j\exp(-i\boldsymbol{Q}_{hkl}\cdot \boldsymbol{d}_j)| \)

\(g_j\) : Occupancy of the jth atom.
\(b_j\) : Scattering length of the jth atom.
\(\boldsymbol{Q}_{hkl}\) : Scattering vector for the Bragg reflection at (H,K,L), \(\boldsymbol{Q}_{hkl}=H\boldsymbol{a}^*+K\boldsymbol{b}^*+L\boldsymbol{c}^*\).
\(\boldsymbol{d}_j\) : Fractional coordinate for the jth atom. \(\boldsymbol{d}_j=x_j\boldsymbol{a}+y_j\boldsymbol{b}+z_j\boldsymbol{c}\).
\(T_j\) : Atomic dispacement factor (Debye-Waller factor).

B_iso : \(T_j=\exp(-B_j(\sin\theta/\lambda)^2)\).
U_iso : \(T_j=\exp(-8\pi^2U_j(\sin\theta/\lambda)^2)\).
U_aniso : \(T_j=\exp(-\frac{1}{2}(U_{j11}H^2|a^*|^2+U_{j22}K^2|b^*|^2+U_{j33}L^2|c^*|^2+2U_{j12}HK|a^*||b^*|+2U_{j13}HL|a^*||c^*|+2U_{j23}KL|b^*||c^*|))\).

Scattering plane

\(\tau_1= \) (H₁,K₁,L₁): (,,). The 1st vector to define the scattering plane.
\(\tau_2= \) (H₂,K₂,L₂): (,,). The 2nd vector to define the scattering plane, and should be independent of \(\tau_1\).
\(\tau_{\rm ofst}= \) (H_ofst,K_ofst,L_ofst): (,,). (Optional) The offset vector (out-of-plane direction).

Structure factors or intensities will be calculated for the points described by \(n\tau_1+m\tau_2+\tau_{\rm ofst}\) (n and m are integers).
It is also possible to use fractional numbers for H_i, K_i and K_i (i=1, 2, and ofst). However, nuclear structure factors are finite only when the actual HKL indices are integers.

Conditions

Q range : Q_max = Å^-1. (Intensities will be calculated to be \(|F_{hkl}|^2\))
2θ_max and E_i : 2θ_max = deg, E_i= meV. (Intensities will be calculated to be \(|F_{hkl}|^2\lambda^3/\sin2\theta\))
2θ_max and λ_i : 2θ_max = deg, λ_i= Å. (Intensities will be calculated to be \(|F_{hkl}|^2\lambda^3/\sin2\theta\))

Intensity Map

Download the intensity map of the nuclear reflections as a png file.

Radius for the strongest reflection on the scattering plane: pixels.
Show indices.

Areas of the filled circles are proportional to \(|F_{hkl}|^2\) or intensities.
Darkblue circles show accessible reflections.

This is test.

Input data

Data type

H K L |F_obs| |F_obs|_err ([Option] λ_i= Å for extinction correction. )
H K L I_obs I_obs_err (E_i= meV. Lorentz factor will be calculated by \(\lambda^3/\sin2\theta\) assuming monochromatic beam and a single crystal sample)
H K L I_obs I_obs_err (λ_i= Å. Lorentz factor will be calculated by \(\lambda^3/\sin2\theta\) assuming monochromatic beam and a single crystal sample)

Option: Extinction correction (λ or E_i needs to be specified. The scattering path lengths (cm) for each reflection need to be added after F_obs_err or I_obs_err.)

Extinction parameter : E₀=.
d-value of the monochromator : d=

Observed data

Load from file:

Paste the observed data directly into the textarea below, or use the "Load from file" option.
Lines starting with "#" are ignored.

Refinement

Extinction parameter E₀
Overall factor for Biso or Uiso.

Label	Symbol	x	y	z	Occ.	_iso	XYZ constraint

Max iteration :

Results

Calculation log

Download fitting log as a text file.

Fcal-Fobs data

Download Fcal-Fobs data as a text file.

Fcal-Fobs plot

Scale factor =
Extinction parameter E0 =

R-factors

R(F)=
R_w(F)=
R(F²)=
χ²=
χ²_w=

Definitions

Scale factor s : \(|F_{obs}|^2=s|F_{cal}|^2\) (without extinction correction).
Extinction correction factor Y : \(|F_{obs}|^2=sY|F_{cal}|^2\).

\(Y=1/\sqrt{1+P|F_{cal}|^2E_0}\).
\(P=2\bar{t}(1+\cos2\theta_{M}\cos^4 2\theta)/[\sin 2\theta(1+\cos 2\theta_{M}\cos^2 2\theta)]\).
\(\bar{t}=\lambda^3l_{sc}10^4/V^2\).

\(E_0\) : Extinction parameter (user input).
\(2\theta_M\) : Scattering angle of the monochromator.
\(l_{sc}\) : Scattering path length.
\(V\) : Volume of the unit cell.

Conditions

Incident neutron: λ_i= Å E_i= meV
2θ range : 2θ_min=, 2θ_max=, d2θ=

Resolution

U=, V=, W= (\({\rm FWHM}=\sqrt{U\tan^2\theta+V\tan\theta+W}\))

Download calculated powder diffraction profile as a text file.

Select magnetic atoms

Note : m-form symbol, <j₂>/<j₀> factor

Label	Symbol	x	y	z	Magnetic	m-form symbol	<j₂>/<j₀> factor	status

Magnetic form factor viewer

This is just an instant viewer, and is not directly related to the magnetic structure analysis.

m-form symbol 1:, f(Q)=<j₀(Q)>+ <j₂(Q)>
m-form symbol 2:, f(Q)=<j₀(Q)>+ <j₂(Q)>
m-form symbol 3:, f(Q)=<j₀(Q)>+ <j₂(Q)>

Function : , Q_min: Å^-1 Q_max: Å^-1

Dipole approximation of magnetic form factors f(Q)

Magnetic form factor is the Fourier-transformed unpaired electron distribution (or magnetization distribution) in an atom.
The magnetic form factor can be approximately discrived by using <j_K>, which is an integral containing the normalized magnetization distribution function and the spherical Bessel function of Kth order[1].
In the dipole approximation, the magnetic form factor f(Q) is described by <j₀> and <j₂>. This is valid when <j₀> is larger than <j₂>.

i) When \(\boldsymbol{L}\) can be replaced by \((g-2)\boldsymbol{S}\), (this is the case for 3d transition metal ions),

\(f(Q) = \langle j_0(Q)\rangle+(1-2/g)\langle j_2(Q)\rangle \)
ii) When the magnetic ion is characterized by a total angular momentum \(\boldsymbol{L}\), (this is the case for rare-earth ions),

\(f(Q) = \langle j_0(Q)\rangle+\frac{J(J+1)+L(L+1)-S(S+1)}{3J(J+1)+S(S+1)-L(L+1)}\langle j_2(Q)\rangle =\langle j_0(Q)\rangle+\frac{2-g_J}{g_J}\langle j_2(Q)\rangle, (g_J=\frac{3}{2}+\frac{S(S+1)-L(L+1)}{2J(J+1)}) \)

Reference: [1] ]"Theory of Neutron Scattering from Condensed Matter vol. 2", S. W. Lovesey (Oxford science publications).

Magnetic form factor symbols (m-form symbol)

Coefficients for analytical approximation of magnetic form factors are taken from "Tables of Form Factors (Institut Laue Langevin, France)".

[Element]

[ion]: [m-form symbol]

Sc: Sc0
Sc⁺: Sc1
Sc²⁺: Sc2

Ti: Ti0
Ti⁺: Ti1
Ti²: Ti2
Ti³⁺: Ti3

V: V0
V⁺: V1
V²⁺: V2
V³⁺:V3
V⁴⁺:V4

Cr: Cr0
Cr⁺: Cr1
Cr²⁺: Cr2
Cr³⁺: Cr3
Cr⁴⁺: Cr4

Mn: Mn0
Mn⁺: Mn1
Mn²⁺: Mn2
Mn³⁺: Mn3
Mn⁴⁺: Mn4

Fe: Fe0
Fe⁺: Fe1
Fe²⁺: Fe2
Fe³⁺: Fe3
Fe⁴⁺: Fe4

Co: Co0
Co⁺: Co1
Co²⁺: Co2
Co³⁺: Co3
Co⁴⁺: Co4

Ni: Ni0
Ni⁺: Ni1
Ni²⁺: Ni2
Ni³⁺: Ni3
Ni⁴⁺: Ni4

Cu: Cu0
Cu⁺: Cu1
Cu²⁺: Cu2
Cu³⁺: Cu3
Cu⁴⁺: Cu4

Y: Y0

Zr: Zr0
Zr⁺: Zr1

Nb: Nb0
Nb⁺: Nb1

Mo: Mo0
Mo⁺: Mo1

Tc: Tc0
Tc⁺: Tc1

Ru: Ru0
Ru⁺: Ru1

Rh: Rh0
Rh⁺: Rh1

Pd: Pd0
Pd⁺: Pd1

Ce²⁺: Ce2

Pr³⁺: Pr3

Nd²⁺: Nd2
Nd³⁺: Nd3

Sm²⁺: Sm2
Sm³⁺: Sm3

Eu²⁺: Eu2
Eu³⁺: Eu3

Gd²⁺: Gd2
Gd³⁺: Gd3

Tb²⁺: Tb2
Tb³⁺: Tb3

Dy²⁺: Dy2
Dy³⁺: Dy3

Ho²⁺: Ho2
Ho³⁺: Ho3

Er²⁺: Er2
Er³⁺: Er3

Tm²⁺: Tm2
Tm³⁺: Tm3

Yb²⁺: Yb2
Yb³⁺: Yb3

U³⁺: U3
U⁴⁺: U4
U⁵⁺: U5

Np³⁺: Np3
Np⁴⁺: Np4
Np⁵⁺: Np5
Np⁶⁺: Np6

Pu³⁺: Pu3
Pu⁴⁺: Pu4
Pu⁵⁺: Pu5
Pu⁶⁺: Pu6

Am²⁺: Am2
Am³⁺: Am3
Am⁴⁺: Am4
Am⁵⁺: Am5
Am⁶⁺: Am6
Am⁷⁺: Am7

Definition Calculation Intensity Map Decompose Str. Analysis (SC) Powder Diffraction

Notice

Magnetic atoms are not selected. Please go to "Magnetic Atoms" tab.

Magnetic unit cell

\(a\times\) \(b\times\) \(c\)
(these numbers must be integers.)

Number of bases N (magnetic is decomposed into N parts)

N= (up to 10)

Magnetic structure

Definition of the magnetic structure

The largest component of the magnetic moments is scaled to pixel (only for visualization).

Hor. angle:		Vert. angle:
Distance:		Scale:

Magnetic domains

Single magnetic domain: (h,k,l)
Domain1 (h,k,l), Domain2 (h,-k,-l), Ex: 2-fold rot. about a axis in orthorhombic.
Domain1 (h,k,l), Domain2 (-h,k,-l), Ex: 2-fold rot. about b axis in orthorhombic.
Domain1 (h,k,l), Domain2 (-h,-k,l), Ex: 2-fold rot. about c axis in orthorhombic.
Domain1 (h,k,l), Domain2 (-k,h,l), Ex. 4-fold rotation about c axis in tetragonal with high-symmetry q-vectors such as (q,0,0) or (q,q,0).
Domain1 (h,k,l), Domain2 (-h-k,h,l), Domain3 (k,-h-k,l), Ex: 3-fold rot. about c axis in hexagonal.

Input format

In this program, magnetic structures are deconposed into a number of "bases", which are not necessarliy basis vectors deduced from symmetry arguments.
You are supposed to modify the magnetic structur by changing the amplitudes (overall multiplying factor) of each basis.
For instance, if the magentic structure consists of a ferromagnetically-arranged c-components and an antiferromagnetically-arranged a-components in a unit cell in which magnetic Fe3+ ions are located at (0,0,0) and (0.5, 0.5, 0). The number of bases N is 2. And click "Define magnetic unit cell" button.


                                #label mform  x        y        z        Occ      Ma       Mb       Mc

                                #Basis1 : m1 = 2.0 muB

                                Fe   Fe3     0.0000   0.0000   0.0000  1.0000  0.0000  0.0000  1.0000

                                Fe   Fe3     5.0000   5.0000   0.0000  1.0000  0.0000  0.0000  1.0000

                                #Basis2 : m2 = 0.5 muB

                                Fe   Fe3     0.0000   0.0000   0.0000  1.0000  1.0000  0.0000   0.0000

                                Fe   Fe3     5.0000   5.0000   0.0000  1.0000  -1.0000  0.0000   0.0000

By clicking the "Define magnetic unit cell" button, Label, m-form symbol, x, y, z and occupancy are automatically generated from the atomic positions in the cif file and the definitinos of the magnetic unit cell. They should not be modified in this textarea.
Directions of the magnetic moments can be defined by Ma, Mb and Mc. The magnitudes of a-, b-, and c-axis components of the magnetic moments at each site are given by
\((\sum_i m_iM_{ai},\sum_i m_iM_{bi},\sum_i m_iM_{ci})\)

Notice

Magnetic structure is not defined. Please go to "Mag. Str. Factors(CM)/Definition" tab.

HKL input

Auto generation (only for integer H K L)
Manual input [Ex.) 0.5 0.5 0 (separated by space(s))]

For fractional numbers such as 1/3, write up to 4 decimal digits [Ex.) 0.3333 0.3333 0]

Conditions

Q range : Q_max = Å^-1
2θ_max and E_i : 2θ_max = deg, E_i= meV
2θ_max and λ_i : 2θ_max = deg, λ_i= Å

Results

Download the calculated structure factors as a text file.

Definitions

Notice

Magnetic structure is not defined. Please go to "Mag. Str. Factors(CM)/Definition" tab.

Scattering plane

\(\tau_1= \) (H₁,K₁,L₁): (,,). The 1st vector to define the scattering plane.
\(\tau_2= \) (H₂,K₂,L₂): (,,). The 2nd vector to define the scattering plane, and should be independent of \(\tau_1\).
\(\tau_{\rm ofst}= \) (H_ofst,K_ofst,L_ofst): (,,). (Optional) The offset vector (out-of-plane direction).

Structure factors or intensities will be calculated for the points described by \(n\tau_1+m\tau_2+\tau_{\rm ofst}\) (n and m are integers).
To calculate structure factors for commensurate magnetic reflections, please input fractional numbers for (H_i,K_i,L_i) (i=1,2).
[Ex) (H₁,K₁,L₁)=(0.3333,0.3333,0), (H₂,K₂,L₂)=(0,0,0.5)]

Conditions

Intensity Map

Download the intensity map of the nuclear reflections as a png file.

Radius for the strongest reflection on the scattering plane: pixels.
Show indices. (only for nuclear reflections)

Sum of nuclear and magnetic intensities
Magnetic intensity only

Areas of the filled circles are proportional to \(|F_{hkl}|^2\) or intensities.
Darkblue circles show accessible reflections.

Notice

Magnetic structure is not defined. Please go to "Mag. Str. Factors(CM)/Definition" tab.

Input data

Scale factor

s =

Data type

Extinction parameter : E₀=.
d-value of the monochromator : d_mono=

Observed data

Load from file:

Paste the observed data directly into the textarea below, or use the "Load from file" option.
Lines starting with "#" are ignored.

	The observed data include nuclear contributions at Q=0 reflections: \(\|F_{hkl}^{\rm obs}\|\) are compared with calculations for \(\sqrt{\|F_{hkl}^{\rm nuc}\|^2+\|F_{hkl}^{\rm mag}\|^2}\).
	The nuclear contributions at Q=0 reflections are subtracted (or the data do not contain Q=0 reflections): \(\|F_{hkl}^{\rm obs}\|\) are compared with calculations for \(\|F_{hkl}^{\rm mag}\|\).

Optimize

m₁ (\(\mu_B\) unit)	1.0
m₂ (\(\mu_B\) unit)	1.0
m₃ (\(\mu_B\) unit)	1.0
m₄ (\(\mu_B\) unit)	1.0
m₅ (\(\mu_B\) unit)	1.0
m₆ (\(\mu_B\) unit)	1.0
m₇ (\(\mu_B\) unit)	1.0
m₈ (\(\mu_B\) unit)	1.0
m₉ (\(\mu_B\) unit)	1.0
m₁₀ (\(\mu_B\) unit)	1.0

Results

Calculation log

Download fitting log as a text file.

Fcal-Fobs data

Download Fcal-Fobs data as a text file.

Fcal-Fobs plot

Scale factor =
R-factors

R(F)=
R_w(F)=
R(F²)=
χ²=
χ²_w=

Note that the magnetic moments in "Definition" tab are also updated. Hereafter the updated magentic moments will be used in "Calculation" tab.

Definitions

Scale factor s : \(|F_{obs}|^2=s|F_{cal}|^2\) (without extinction correction).
Extinction correction factor Y : \(|F_{obs}|^2=sY|F_{cal}|^2\).

\(Y=1/\sqrt{1+P|F_{cal}|^2E_0}\).
\(P=2\bar{t}(1+\cos2\theta_{M}\cos^4 2\theta)/[\sin 2\theta(1+\cos 2\theta_{M}\cos^2 2\theta)]\).
\(\bar{t}=\lambda^3l_{sc}10^4/V^2\).

\(E_0\) : Extinction parameter (user input).
\(2\theta_M\) : Scattering angle of the monochromator.
\(l_{sc}\) : Scattering path length.
\(V\) : Volume of the unit cell.

Notice

Magnetic structure is not defined. Please go to "Mag. Str. Factors(CM)/Definition" tab.

Conditions

Incident neutron: λ_i= Å E_i= meV
2θ range : 2θ_min=, 2θ_max=, d2θ=

Resolution

U=, V=, W= (\({\rm FWHM}=\sqrt{U\tan^2\theta+V\tan\theta+W}\))

Download calculated powder diffraction profile as a text file.

Definition Calculation Intensity Map Decompose Str. Analysis (SC) Powder Diffraction

Notice

Magnetic atoms are not selected. Please go to "Magnetic Atoms" tab.

Magnetic modulation vector (q-vector)

\(q_{\rm ICM}\)=(, , )

Define magnetic moments

The largest component of the magnetic moments is scaled to pixel (only for visualization).

Hor. angle:		Vert. angle:
Distance:		Scale:

Input format

Magnetic moment at an atomic site is defined by the following parameters.

[Label] [m-form symbol] [x] [y] [z] [occupancy] [M1a] [M1b] [M1c] [M2a] [M2b] [M2c] [mPhase]

By clicking the "Define q-vector" button, Label, m-form symbol, x, y, z and occupancy are automatically generated from the atomic positions in the cif file and the definitinos of the magnetic unit cell. They should not be modified in this textarea.
M1a, M1b, M1c, M2a, M2b and M2c are the components of the magnetic moment in \(\mu_{\rm B}\) unit. The initial values for these parameters are zero. Please change these numbers to define the magnetic structure.
Specifically, the magnetic moment at the jth atom in the lth unit cell is given as follows.

\(M(l+d_j)=M_1\cos(q_{\rm ICM} \cdot (l+d_j)-\phi_j)+M_2\sin(q_{\rm ICM} \cdot (l+d_j)-\phi_j)\)

For example, when an Fe3+ ion localted at (0,0,0) has a proper screw-type magnetic modulation with an amplitude of 5 \(\mu_{\rm B}\) on the bc plane (i.e. the q-vector is assumed to be parallel to the a* direction), the input parameters should be

Fe Fe3 0.00000 0.00000 0.00000 1.0000 0.00000 5.00000 0.00000 0.00000 0.00000 5.00000 0.00000

After defining all the magnetic moments, click "Define magentic structure" button, and check the direction and amplitudes of the magnetic moments shown by the 3D image shown in the right window.

Notice

Magnetic structure is not defined. Please go to "Mag. Str. Factors(ICM)/Definition" tab.

HKL input

Manual input [Ex.) 0.234 1 0 (separated by space(s))]

Conditions

Q range : Q_max = Å^-1
2θ_max and E_i : 2θ_max = deg, E_i= meV
2θ_max and λ_i : 2θ_max = deg, λ_i= Å

Results

Download the calculated structure factors as a text file.

Notice

Magnetic structure is not defined. Please go to "Mag. Str. Factors(ICM)/Definition" tab.

Scattering plane

\(\tau_1= \) (H₁,K₁,L₁): (,,). The 1st vector to define the scattering plane.
\(\tau_2= \) (H₂,K₂,L₂): (,,). The 2nd vector to define the scattering plane, and should be independent of \(\tau_1\).
\(\tau_{\rm ofst}= \) (H_ofst,K_ofst,L_ofst): (,,). (Optional) The offset vector (out-of-plane direction).

Structure factors or intensities will be calculated for the points described by \(n\tau_1+m\tau_2+\tau_{\rm ofst}+q_{\rm ICM}\) (n and m are integers).

Conditions

Intensity Map

Download the intensity map of the nuclear reflections as a png file.

Radius for the strongest reflection on the scattering plane: pixels.
Show indices. (only for nuclear reflections)
Show circles for nuclear reflections

Areas of the filled circles are proportional to \(|F_{hkl}|^2\) or intensities.
Darkblue circles show accessible incommensurate magnetic reflections.

Notice

Magnetic structure is not defined. Please go to "Mag. Str. Factors(ICM)/Definition" tab.

Input data

Scale factor

s =

Data type

Extinction parameter : E₀=.
d-value of the monochromator : d_mono=

Observed data

Load from file:

Paste the observed data directly into the textarea below, or use the "Load from file" option.
Lines starting with "#" are ignored.

Optimize

Overall factor for the magnetic moments.

Results

Fcal-Fobs data

Download Fcal-Fobs data as a text file.

Fcal-Fobs plot

Scale factor =
R-factors

R(F)=
R_w(F)=
R(F²)=
χ²=
χ²_w=

Updated magnetic moments

Note that the magnetic moments in "Definition" tab are also updated. Hereafter the updated magentic moments will be used in "Calculation" tab.

Definitions

Scale factor s : \(|F_{obs}|^2=s|F_{cal}|^2\) (without extinction correction).
Extinction correction factor Y : \(|F_{obs}|^2=sY|F_{cal}|^2\).

\(Y=1/\sqrt{1+P|F_{cal}|^2E_0}\).
\(P=2\bar{t}(1+\cos2\theta_{M}\cos^4 2\theta)/[\sin 2\theta(1+\cos 2\theta_{M}\cos^2 2\theta)]\).
\(\bar{t}=\lambda^3l_{sc}10^4/V^2\).

\(E_0\) : Extinction parameter (user input).
\(2\theta_M\) : Scattering angle of the monochromator.
\(l_{sc}\) : Scattering path length.
\(V\) : Volume of the unit cell.

Notice

Magnetic structure is not defined. Please go to "Mag. Str. Factors(ICM)/Definition" tab.

Conditions

Incident neutron: λ_i= Å E_i= meV
2θ range : 2θ_min=, 2θ_max=, d2θ=

Resolution

U=, V=, W= (\({\rm FWHM}=\sqrt{U\tan^2\theta+V\tan\theta+W}\))

Download calculated powder diffraction profile as a text file.

Version by T. Nakajima, 2025.