-    JEREMEJEVITE     -    Al6(BO3)5F3

Theoretical atomic positions and lattice parameters at experimental volum from ICSD database, code 31363 

Crystal Structure 


Because of the translational symmetry all the calculations are performed in the primitive unit cell and not in the conventional unit cell. The following information regarding the structure is given with respect to this primitive unit cell, which sometimes can take an unintuitive shape.

Symmetry (experimental): 

Space group:  176  P6_3/m 
Lattice parameters (Å):  8.5560  8.5560  8.1750 
Angles (°):  90  90  120 

Symmetry (theoretical): 

Space group:  176  P6_3/m 
Lattice parameters (Å):  8.5636  8.5636  8.1606 
Angles (°):  90  90  120 

Cell contents: 

Number of atoms:  58 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Al:  0.3514  0.0134  0.0748 
F:  0.4940  0.1057  0.2500 
O:  0.2859  0.1965  0.1018 
O:  0.1505  0.5885  0.0506 
O:  0.1178  0.3023  0.2500 
B:  0.2318  0.2331  0.2500 
B:  0.3333  0.6667  0.0506 
Al:  0.3380  0.3514  0.5748 
F:  0.3883  0.4940  0.7500 
O:  0.0893  0.2859  0.6018 
O:  0.5620  0.1505  0.5506 
O:  0.8155  0.1178  0.7500 
B:  0.9986  0.2318  0.7500 
B:  0.6667  0.3333  0.5506 
Al:  0.9866  0.3380  0.0748 
F:  0.8943  0.3883  0.2500 
O:  0.8035  0.0893  0.1018 
O:  0.4115  0.5620  0.0506 
O:  0.6977  0.8155  0.2500 
B:  0.7669  0.9986  0.2500 
Al:  0.6486  0.9866  0.5748 
F:  0.5060  0.8943  0.7500 
O:  0.7141  0.8035  0.6018 
O:  0.8495  0.4115  0.5506 
O:  0.8822  0.6977  0.7500 
B:  0.7682  0.7669  0.7500 
Al:  0.6620  0.6486  0.0748 
F:  0.6117  0.5060  0.2500 
O:  0.9107  0.7141  0.1018 
O:  0.4380  0.8495  0.0506 
O:  0.1845  0.8822  0.2500 
B:  0.0014  0.7682  0.2500 
Al:  0.0134  0.6620  0.5748 
F:  0.1057  0.6117  0.7500 
O:  0.1965  0.9107  0.6018 
O:  0.5885  0.4380  0.5506 
O:  0.3023  0.1845  0.7500 
B:  0.2331  0.0014  0.7500 
Al:  0.6486  0.9866  0.9252 
O:  0.7141  0.8035  0.8982 
O:  0.8495  0.4115  0.9494 
B:  0.6667  0.3333  0.9494 
Al:  0.6620  0.6486  0.4252 
O:  0.9107  0.7141  0.3982 
O:  0.4380  0.8495  0.4494 
B:  0.3333  0.6667  0.4494 
Al:  0.0134  0.6620  0.9252 
O:  0.1965  0.9107  0.8982 
O:  0.5885  0.4380  0.9494 
Al:  0.3514  0.0134  0.4252 
O:  0.2859  0.1965  0.3982 
O:  0.1505  0.5885  0.4494 
Al:  0.3380  0.3514  0.9252 
O:  0.0893  0.2859  0.8982 
O:  0.5620  0.1505  0.9494 
Al:  0.9866  0.3380  0.4252 
O:  0.8035  0.0893  0.3982 
O:  0.4115  0.5620  0.4494 
Atom type 

We have listed here the reduced coordinates of all the atoms in the primitive unit cell.
It is enough to know only the position of the atoms from the assymetrical unit cell and then use the symmetry to build the whole crystal structure.

Visualization of the crystal structure: 

Size:

  
Nx:  Ny:  Nz:    
You can define the size of the supercell to be displayed in the jmol panel as integer translations along the three crys­tallo­gra­phic axis.
Please note that the structure is represented using the pri­mi­tive cell, and not the conventional one.
     

Powder Raman 

Powder Raman spectrum

The intensity of the Raman peaks is computed within the density-functional perturbation theory. The intensity depends on the temperature (for now fixed at 300K), frequency of the input laser (for now fixed at 21834 cm-1, frequency of the phonon mode and the Raman tensor. The Raman tensor represents the derivative of the dielectric tensor during the atomic displacement that corresponds to the phonon vibration. The Raman tensor is related to the polarizability of a specific phonon mode.

Horizontal:
Xmin:
Xmax:
Vertical:
Ymin:
Ymax:
 
Choose the polarization of the lasers.
I ∥ 
I ⊥ 
I Total 

Data about the phonon modes

Frequency of the transverse (TO) and longitudinal (LO) phonon modes in the zone-center. The longitudinal modes are computed along the three cartesian directions. You can visualize the atomic displacement pattern corresponding to each phonon by clicking on the appropriate cell in the table below.

1
0
0
0
0
2
0
0
0
0
3
0
0
0
0
4
155
155
155
155
5
155
155
155
155
6
164
164
164
164
3.726e+39
35.8
3.736e+37
0.4
3.764e+39
36.1
7
185
185
185
185
1.637e+38
1.6
1.360e+38
1.3
2.996e+38
2.9
8
185
185
185
185
1.636e+38
1.6
2.118e+38
2.0
3.754e+38
3.6
9
196
196
196
196
10
196
196
196
196
11
200
200
200
200
12
200
200
200
200
4.453e+37
0.4
7.389e+37
0.7
1.184e+38
1.1
13
200
200
200
200
4.453e+37
0.4
4.857e+37
0.5
9.310e+37
0.9
14
220
220
220
220
15
222
222
222
222
16
222
222
222
222
1.673e+38
1.6
2.220e+38
2.1
3.893e+38
3.7
17
222
222
222
223
1.673e+38
1.6
1.335e+38
1.3
3.009e+38
2.9
18
223
223
223
223
19
223
223
223
224
20
258
258
258
258
5.713e+38
5.5
6.251e+37
0.6
6.338e+38
6.1
21
262
262
262
262
22
264
264
264
265
23
265
265
265
265
7.776e+37
0.7
8.307e+37
0.8
1.608e+38
1.5
24
265
265
265
265
7.777e+37
0.7
1.308e+38
1.3
2.085e+38
2.0
25
270
270
270
270
26
270
272
272
270
27
275
275
275
275
1.589e+38
1.5
1.258e+38
1.2
2.847e+38
2.7
28
275
275
275
275
1.589e+38
1.5
2.118e+38
2.0
3.707e+38
3.6
29
281
281
281
281
30
285
285
285
285
8.636e+38
8.3
1.665e+37
0.2
8.802e+38
8.4
31
288
288
288
288
32
293
293
293
293
33
293
293
293
293
34
298
298
298
298
35
300
300
300
300
36
306
306
306
306
2.987e+39
28.7
1.529e+38
1.5
3.140e+39
30.1
37
319
319
319
319
38
319
319
319
319
3.122e+37
0.3
4.292e+37
0.4
7.414e+37
0.7
39
319
319
319
319
3.167e+37
0.3
5.272e+37
0.5
8.438e+37
0.8
40
329
329
329
329
41
329
333
333
329
42
333
337
337
333
43
339
339
339
339
44
339
339
339
339
45
340
340
340
340
46
343
343
343
343
47
343
343
343
343
48
354
354
354
354
49
354
355
355
354
50
355
355
355
355
3.189e+38
3.1
4.484e+38
4.3
7.673e+38
7.4
51
355
355
355
355
3.189e+38
3.1
4.286e+38
4.1
7.475e+38
7.2
52
355
356
356
355
9.824e+39
94.3
3.339e+36
0.0
9.827e+39
94.3
53
363
363
363
363
54
367
367
367
367
55
367
367
367
367
56
367
367
367
367
6.899e+37
0.7
5.853e+37
0.6
1.275e+38
1.2
57
367
368
368
367
6.896e+37
0.7
8.804e+37
0.8
1.570e+38
1.5
58
374
374
374
374
1.786e+38
1.7
2.922e+38
2.8
4.708e+38
4.5
59
374
374
374
374
1.786e+38
1.7
1.988e+38
1.9
3.774e+38
3.6
60
376
376
376
376
61
376
376
376
376
62
384
384
384
384
63
386
386
386
386
2.191e+37
0.2
4.738e+36
0.0
2.664e+37
0.3
64
390
390
390
390
9.866e+37
0.9
1.466e+38
1.4
2.453e+38
2.4
65
390
390
390
390
9.866e+37
0.9
1.247e+38
1.2
2.233e+38
2.1
66
396
396
396
396
3.081e+37
0.3
2.127e+37
0.2
5.209e+37
0.5
67
396
396
396
396
2.838e+37
0.3
3.902e+37
0.4
6.740e+37
0.6
68
396
396
396
396
1.901e+39
18.2
2.480e+37
0.2
1.926e+39
18.5
69
402
402
402
402
70
402
402
402
402
71
411
411
411
411
72
411
416
416
411
73
416
417
417
421
74
421
421
421
421
75
431
431
431
434
76
434
434
434
434
77
434
434
434
440
78
440
440
440
442
79
442
442
442
442
1.197e+38
1.1
1.046e+38
1.0
2.243e+38
2.2
80
442
442
442
445
1.198e+38
1.1
1.499e+38
1.4
2.696e+38
2.6
81
447
447
447
447
8.848e+38
8.5
3.929e+37
0.4
9.241e+38
8.9
82
449
449
449
451
83
451
451
451
454
84
454
454
454
454
85
454
458
458
464
86
464
464
464
464
1.372e+38
1.3
1.879e+38
1.8
3.252e+38
3.1
87
464
464
464
466
1.373e+38
1.3
1.037e+38
1.0
2.410e+38
2.3
88
466
466
466
469
89
469
469
469
469
1.846e+37
0.2
2.776e+37
0.3
4.622e+37
0.4
90
469
469
469
470
1.846e+37
0.2
2.299e+37
0.2
4.145e+37
0.4
91
470
470
470
470
92
470
476
476
476
93
476
476
476
476
2.598e+38
2.5
3.436e+38
3.3
6.034e+38
5.8
94
476
486
486
485
2.599e+38
2.5
2.086e+38
2.0
4.684e+38
4.5
95
486
496
496
486
3.626e+38
3.5
1.062e+38
1.0
4.688e+38
4.5
96
496
496
496
496
97
496
511
511
496
98
511
512
512
511
99
512
512
512
512
9.176e+37
0.9
1.531e+38
1.5
2.449e+38
2.3
100
512
530
530
512
9.176e+37
0.9
9.919e+37
1.0
1.909e+38
1.8
101
530
559
559
530
102
559
561
561
561
103
561
561
561
561
7.386e+37
0.7
8.154e+37
0.8
1.554e+38
1.5
104
561
565
565
563
7.386e+37
0.7
7.541e+37
0.7
1.493e+38
1.4
105
565
569
569
565
106
569
569
569
569
6.940e+37
0.7
7.504e+37
0.7
1.444e+38
1.4
107
569
570
570
569
6.941e+37
0.7
1.158e+38
1.1
1.852e+38
1.8
108
570
577
577
581
109
581
581
581
581
110
581
581
581
588
111
588
588
588
588
112
588
589
589
589
113
589
590
590
590
114
590
605
605
644
3.047e+39
29.2
2.342e+38
2.2
3.281e+39
31.5
115
644
644
644
645
116
650
650
650
650
1.785e+38
1.7
1.928e+38
1.8
3.713e+38
3.6
117
650
650
650
650
1.785e+38
1.7
1.865e+38
1.8
3.649e+38
3.5
118
651
651
651
651
119
651
651
651
651
120
659
659
659
659
121
659
668
668
659
122
668
668
668
668
6.252e+37
0.6
7.331e+37
0.7
1.358e+38
1.3
123
668
668
668
668
6.252e+37
0.6
9.862e+37
0.9
1.611e+38
1.5
124
677
677
677
677
125
678
678
678
678
126
680
680
680
680
1.672e+38
1.6
1.103e+38
1.1
2.775e+38
2.7
127
693
693
693
693
128
694
694
694
694
129
694
694
694
694
130
694
694
694
696
131
696
696
696
696
132
696
712
712
712
133
712
712
712
712
7.566e+37
0.7
7.459e+37
0.7
1.503e+38
1.4
134
712
714
714
714
7.572e+37
0.7
8.624e+37
0.8
1.620e+38
1.6
135
714
714
714
714
5.523e+37
0.5
7.595e+37
0.7
1.312e+38
1.3
136
714
719
719
723
5.524e+37
0.5
7.595e+37
0.7
1.312e+38
1.3
137
723
723
723
730
6.899e+38
6.6
1.508e+38
1.4
8.407e+38
8.1
138
730
730
730
730
4.721e+38
4.5
4.683e+38
4.5
9.404e+38
9.0
139
730
730
730
736
4.721e+38
4.5
5.349e+38
5.1
1.007e+39
9.7
140
736
736
736
736
141
736
740
740
740
142
740
759
759
742
143
759
759
759
759
6.891e+37
0.7
2.874e+37
0.3
9.765e+37
0.9
144
787
787
787
787
145
936
936
936
936
1.042e+40
100.0
1.218e+36
0.0
1.042e+40
100.0
146
938
938
938
938
147
938
939
939
938
148
945
945
945
945
1.223e+37
0.1
1.682e+37
0.2
2.905e+37
0.3
149
945
945
945
945
1.223e+37
0.1
9.172e+36
0.1
2.140e+37
0.2
150
956
956
956
956
151
982
982
982
982
152
993
993
993
993
153
1036
1036
1036
1036
154
1039
1039
1039
1039
4.556e+39
43.7
3.819e+37
0.4
4.595e+39
44.1
155
1209
1209
1209
1216
156
1216
1216
1216
1216
1.104e+36
0.0
1.798e+36
0.0
2.902e+36
0.0
157
1216
1216
1216
1238
1.104e+36
0.0
1.239e+36
0.0
2.343e+36
0.0
158
1238
1238
1238
1260
3.714e+37
0.4
4.601e+34
0.0
3.719e+37
0.4
159
1260
1260
1260
1260
160
1260
1260
1260
1273
161
1273
1273
1273
1289
162
1289
1289
1289
1289
3.119e+37
0.3
4.017e+37
0.4
7.136e+37
0.7
163
1289
1289
1289
1295
3.122e+37
0.3
2.613e+37
0.3
5.735e+37
0.6
164
1295
1295
1295
1295
165
1295
1318
1318
1318
166
1318
1318
1318
1318
167
1318
1321
1321
1326
168
1326
1326
1326
1327
169
1333
1333
1333
1333
170
1333
1389
1389
1333
171
1389
1389
1389
1389
1.765e+38
1.7
1.974e+38
1.9
3.739e+38
3.6
172
1389
1420
1420
1389
1.765e+38
1.7
2.880e+38
2.8
4.645e+38
4.5
173
1427
1427
1427
1427
7.128e+37
0.7
6.642e+37
0.6
1.377e+38
1.3
174
1427
1427
1427
1427
7.120e+37
0.7
8.499e+37
0.8
1.562e+38
1.5
No.  Char.  ω TO  ω LOx  ω LOy  ω LOz  I ∥  I ⊥  I Total 
You can define the size of the supercell for the visualization of the vibration.
Nx: 
Ny: 
Nz: 
Normalized
Raw
Options for intensity.