Both Origin software and X'Pert HighScore software can be used to determine the hkl values of a crystal structure. Here are the steps to follow for each software:

Using Origin software:

1. Open the data file in Origin software and select the graph containing the diffraction pattern.

2. Click on the "Peak Analyzer" button in the toolbar.

3. In the Peak Analyzer window, select the peak of interest by clicking on it.

4. In the "Peak Information" tab, note down the "2Theta" value and the "Counts" value for the peak.

5. Use the Bragg's law equation (2dsinθ = nλ) to calculate the d-spacing value for the peak. Here, n = 1 for first-order diffraction. λ is the wavelength of the X-ray used in the experiment.

6. Use the d-spacing value to calculate the hkl values for the peak using the Miller indices formula (hkl = [n1d1,n2d2,n3d3]).

Using X'Pert HighScore software:

1. Open the data file in X'Pert HighScore software and select the diffraction pattern.

2. Click on the "Peak Fitting" button in the toolbar.

3. In the Peak Fitting window, select the peak of interest by clicking on it.

4. In the "Peak Information" tab, note down the "2Theta" value and the "d-spacing" value for the peak.

5. Use the Bragg's law equation (2dsinθ = nλ) to calculate the wavelength of the X-ray used in the experiment.

6. Use the d-spacing value to calculate the hkl values for the peak using the Miller indices formula (hkl = [n1d1,n2d2,n3d3]).

Please check the fully-ready preprint article DOI: 10.13140/RG.2.2.27720.65287/3, Title: Qualitative Analyses of Thin Film-Based Materials Validating New Structures of Atoms

Hi,

Using Origin software:

1. Open the data file in Origin software and select the graph containing the diffraction pattern.

2. Click on the "Peak Analyzer" button in the toolbar.

3. In the Peak Analyzer window, select the peak of interest by clicking on it.

4. In the "Peak Information" tab, note down the "2Theta" value and the "Counts" value for the peak'S.

5. convert "2Theta" : "Theta" : "SIN(Theta)":"SIN-SQUARE(Theta)"

6.calculate "SIN-SQUARE(Theta)"/"SIN-SQUARE(Theta)minimum"[first value in listing for "SIN-SQUARE(Theta)" values].

7. multiply the RATIO'S by constant and compare with EXTINCTION RULES

8. h^2+k^2+l^2 ratio for Simple Cubic is 1,2,3,4,5,6,8....;for BCC 2,4,6,8...;

for FCC 3,4,8,11,12,16,19.....;for DC 3,8,11,16,19....

9. [h k l]can easily be predicted from ratio's

for example: BCC [2: 1^2+1^2+0^2 => [110] PLANE,4:2^2+0^2+0^2=>[200] PLANE etc.

10. Use Calculator, for quick results.

thanks & regards

g.sudhakar

phd(material engg)

HCU.

For this, please check the latest preprint article at DOI: 10.13140/RG.2.2.27720.65287/3

Origin and X'pert highscore software can be use to calculate the particle (unit cell) size, interplaner spaces value (d), hkl value etc.

Here is the link you can vist and calculate hkl value.

https://youtu.be/GIqam7DEPY4