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Phase Analysis Report

Sample: 374
Sample Data
File name 374.txt
File path C:/Users/nzsh/Desktop/xrd/FIRST GROUP/374
Data collected Feb 28, 2022 20:00:29
Data range 9.950º - 89.950º
Number of points 401
Step size 0.200
Rietveld refinement converged No
Alpha2 subtracted Yes
Background subtr. No
Data smoothed No
2theta correction -0.05º
Radiation X-rays
Wavelength 1.540598 Å

Matched Phases
Index Amount (%) Name Formula sum
A 100.0 U Si2 Si2 U
41.7 Unidentified peak area

A: U Si2 (100.0 %)
Formula sum Si2 U
Entry number 96-153-9847
Figure-of-Merit (FoM) 0.659381
Total number of peaks 22
Peaks in range 22
Peaks matched 9
Intensity scale factor 0.47
Space group P 6/m m m
Crystal system hexagonal
Unit cell a= 3.8390 Å c= 4.7200 Å
I/Icor 23.43
Calc. density 8.108 g/cm³
Reference Dwight A.E., "A study of the uranium-aluminum-silcon system", Argonne Natl. Lab. 1982, 1-36 (1982)

Candidates
Name Formula Entry No. FoM
Ce2 Rh12 Si7.11 Ce2 Rh12 Si7.11 96-153-3777 0.6780
K Zr2 Li2.7 Si12 O30 Na K Li2.7 Na O30 Si12 Zr2 96-152-4012 0.6698
Sogdianite Al0.13 Fe0.73 K Li3 Na1.7 O30 Si12 Ti0.38 Zr0.76 96-900-2157 0.6661
K Na Li3 Fe.2 Fe.6 Zr.8 Ti.4 Si12 O30 Fe0.8 K Li3 Na O30 Si12 Ti0.4 Zr0.8 96-153-4207 0.6542
Ce6 Rh30 Si19 Ce6 Rh30 Si19 96-153-3781 0.6523
(Sc0.86 Y0.14) Si1.76 Sc0.86 Si1.76 Y0.14 96-152-2185 0.6494
C2 Si Ti3 96-900-9648 0.6433
V5 Si3 Si3 V5 96-154-0893 0.6404
Oftedalite Al0.141 Be2.859 Ca1.03 Fe0.03 K Mn0.09 O30 Sc0.84 Si12 Y0.01 96-901-0576 0.6356
Ni6 Si2 B B Ni6 Si2 96-151-1271 0.6223
Ce Si O2 N Ce N O2 Si 96-153-2922 0.6216
La3 Nd11 (Si O4)9 O3 La3 Nd11 O39 Si9 96-153-4950 0.6187
H6 Mg7 O14 Si2 96-900-6823 0.6172
Sm6 Ni2 Si3 H12 H12 Ni2 Si3 Sm6 96-152-6052 0.6150
Brannockite K Li3 O30 Si12 Sn2 96-900-1136 0.6136
(Re0.9 Si0.1) Re0.9 Si0.1 96-152-3938 0.6131
Ge5.239 H1.063 La8.634 Na1.19 O25.877 Si0.761 96-433-8301 0.6127
Brannockite K Li3 O30 Si12 Sn2 96-900-1137 0.6117
Ba3 Cl La6 N29 O2 Si17 96-434-4054 0.6074
Ca La4 (Si O4)3 O Ca La4 O13 Si3 96-152-5230 0.6056
Almarudite Al0.786 Be2.214 Fe0.62 K0.928 Mg0.322 Mn1.058 Na0.2 O30 Si1296-901-1734 0.6049
apatite La8.898 O25.96 Si6 96-720-2573 0.6040
Friedrichbeckeite Be1.821 K0.926 Mg2.793 Mn0.386 Na0.772 O30 Si12 96-901-3462 0.6032
Al1.305 Ca0.02 Fe0.3 K0.28 Mg1.295 Na0.16 O6 Si1.05 96-900-2346 0.6009

Search-Match
Settings
Reference database used COD-Inorg REV173445 2016.01.04
Automatic zeropoint adaptation Yes
Minimum figure-of-merit (FoM) 0.60
2theta window for peak corr. 0.30 deg.
Minimum rel. int. for peak corr. 1
Parameter/influence 2theta 0.50
Parameter/influence intensities 0.50
Parameter multiple/single phase(s) 0.50

Selection Criteria
Elements:

Elements that must be present: Si

Elements that may be present: All elements not mentioned above

Crystal Structure:

Crystal system: hexagonal/trigonal

Peak List
No. 2theta [º] d [Å] I/I0 FWHM Matched
1 18.57 4.7740 166.40 0.4000 A
2 20.12 4.4090 524.25 0.4000
3 21.55 4.1203 270.10 0.4000
4 22.19 4.0027 670.51 0.4000
5 26.95 3.3057 150.34 0.4000 A
6 27.93 3.1923 639.11 0.4000
7 29.95 2.9811 273.35 0.4000
8 30.98 2.8840 471.60 0.4000
9 32.71 2.7358 352.08 0.4000 A
10 35.35 2.5371 404.32 0.4000
11 36.05 2.4894 1000.00 0.4000
12 36.95 2.4308 213.53 0.4000
13 38.57 2.3325 511.04 0.4000
14 39.95 2.2547 524.03 0.4000
15 42.55 2.1229 345.97 0.4000
16 42.87 2.1077 816.98 0.4000
17 44.24 2.0457 140.98 0.4000
18 45.26 2.0019 153.60 0.4000
19 47.22 1.9233 275.60 0.4000 A
20 52.68 1.7361 261.80 0.4000
21 54.78 1.6744 156.21 0.4000
22 56.84 1.6186 142.13 0.4000
23 59.45 1.5536 352.99 0.4000
24 60.58 1.5272 338.22 0.4000
25 62.30 1.4892 652.76 0.4000 A
26 63.52 1.4635 149.02 0.4000
27 67.30 1.3900 218.94 0.4000
28 69.29 1.3550 198.86 0.4000 A
29 69.66 1.3488 175.28 0.4000
30 73.02 1.2947 242.81 0.4000
31 74.79 1.2683 132.34 0.4000
32 75.94 1.2520 154.53 0.4000
33 78.53 1.2171 191.02 0.4000 A
34 80.96 1.1865 121.52 0.4000

Rietveld Refinement using FullProf

Calculation was not run or did not converge.

Integrated Profile Areas

Based on calculated profile

Profile area Counts Amount

Overall diffraction profile 88448 100.00%
Background radiation 50233 56.79%
Diffraction peaks 38215 43.21%
Peak area belonging to selected phases 1712 1.94%
Peak area of phase A (U Si2) 1712 1.94%
Unidentified peak area 36848 41.66%

Peak Residuals
Peak data Counts Amount
Overall peak intensity 2390 100.00%
Peak intensity belonging to selected phases 214 8.96%
Unidentified peak intensity 2176 91.04%

Diffraction Pattern Graphics

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