-    TSCHERMAKITE     -    []Ca2Mg3Al2Si6Al2O22(OH)2

 

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:  P1 
Lattice parameters (Å):       
Angles (°):       

Symmetry (theoretical): 

Space group:  P1 
Lattice parameters (Å):  0.5292  0.5292  0.5292 
Angles (°):  82.76  97.10  57.16 

Cell contents: 

Number of atoms:  41 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Mg:  0.0872  0.0872  0.5000 
Al:  0.0969  0.0832  0.5021 
Mg:  0.1788  0.1689  0.9995 
Ca:  0.0114  0.9933  0.0068 
Al:  0.2838  0.2734  0.5090 
Al:  0.3746  0.7981  0.3141 
O:  0.4694  0.8801  0.8330 
O:  0.1952  0.9937  0.2050 
O:  0.2782  0.0681  0.7488 
O:  0.1117  0.8853  0.7119 
O:  0.6276  0.8983  0.7891 
O:  0.5134  0.7812  0.1464 
O:  0.4660  0.7644  0.6268 
H:  0.3199  0.6656  0.2748 
Si:  0.2240  0.7903  0.7639 
Si:  0.8077  0.3655  0.6967 
O:  0.8823  0.4662  0.1800 
O:  0.9825  0.1972  0.7909 
O:  0.0574  0.2929  0.2498 
O:  0.8906  0.1096  0.2874 
O:  0.8768  0.6276  0.1911 
O:  0.7870  0.4874  0.8871 
O:  0.7858  0.4569  0.4042 
H:  0.6681  0.3333  0.6957 
Mg:  0.7872  0.2150  0.2283 
Al:  0.9136  0.9108  0.5002 
Ca:  0.8169  0.8271  0.9937 
Si:  0.7043  0.7267  0.5004 
Si:  0.6373  0.1922  0.6976 
O:  0.5360  0.1187  0.1793 
O:  0.8071  0.0166  0.7933 
O:  0.7118  0.9462  0.2515 
O:  0.3736  0.1289  0.1851 
O:  0.5136  0.2198  0.8881 
Si:  0.5410  0.2184  0.4053 
Si:  0.1876  0.6319  0.2953 
O:  0.1100  0.5350  0.8151 
O:  0.0070  0.7993  0.2041 
O:  0.9396  0.7129  0.7438 
O:  0.1085  0.3781  0.7991 
O:  0.2050  0.5046  0.1136 
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.

Choose the polarization of the lasers.

I ∥ 
I ⊥ 
I Total 
Horizontal:
Xmin:
Xmax:
Vertical:
Ymin:
Ymax:
 

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
108
108
108
108
2.180e+38
1.0
3.214e+38
1.5
5.394e+38
2.5
5
129
129
129
129
3.785e+38
1.8
4.398e+38
2.1
8.183e+38
3.8
6
137
138
137
138
1.816e+38
0.9
1.637e+38
0.8
3.453e+38
1.6
7
144
144
144
144
4.524e+38
2.1
3.490e+38
1.6
8.015e+38
3.8
8
158
158
158
158
5.801e+38
2.7
2.184e+38
1.0
7.986e+38
3.8
9
160
160
160
160
8.372e+37
0.4
7.002e+37
0.3
1.537e+38
0.7
10
164
164
164
165
1.431e+38
0.7
2.201e+38
1.0
3.632e+38
1.7
11
167
170
167
170
2.004e+39
9.4
1.372e+38
0.6
2.141e+39
10.1
12
171
172
172
172
1.037e+39
4.9
8.557e+37
0.4
1.123e+39
5.3
13
176
176
176
176
1.654e+39
7.8
1.992e+38
0.9
1.853e+39
8.7
14
187
187
187
188
3.120e+39
14.7
3.076e+38
1.4
3.428e+39
16.1
15
194
195
195
195
6.804e+39
32.0
2.738e+38
1.3
7.078e+39
33.3
16
200
200
200
200
1.693e+38
0.8
1.452e+37
0.1
1.838e+38
0.9
17
201
201
201
203
1.183e+39
5.6
2.041e+38
1.0
1.387e+39
6.5
18
209
209
209
209
1.176e+39
5.5
1.421e+38
0.7
1.318e+39
6.2
19
216
216
216
216
1.292e+38
0.6
1.050e+38
0.5
2.343e+38
1.1
20
227
227
227
227
3.409e+39
16.0
1.303e+38
0.6
3.540e+39
16.6
21
234
234
234
234
3.070e+38
1.4
2.028e+38
1.0
5.098e+38
2.4
22
234
235
234
234
1.102e+38
0.5
3.395e+37
0.2
1.441e+38
0.7
23
240
243
240
241
5.181e+38
2.4
3.664e+38
1.7
8.845e+38
4.2
24
245
246
245
246
3.890e+38
1.8
1.826e+38
0.9
5.716e+38
2.7
25
248
249
248
248
1.045e+38
0.5
1.021e+38
0.5
2.065e+38
1.0
26
252
252
252
252
3.687e+38
1.7
1.860e+38
0.9
5.547e+38
2.6
27
263
263
263
263
2.554e+38
1.2
3.321e+37
0.2
2.886e+38
1.4
28
265
265
266
265
5.152e+38
2.4
1.618e+38
0.8
6.771e+38
3.2
29
272
272
272
272
7.884e+38
3.7
1.386e+38
0.7
9.270e+38
4.4
30
279
279
279
279
1.551e+38
0.7
2.121e+38
1.0
3.672e+38
1.7
31
291
291
291
291
5.016e+37
0.2
4.917e+37
0.2
9.933e+37
0.5
32
296
298
296
296
2.141e+38
1.0
2.079e+38
1.0
4.220e+38
2.0
33
303
303
304
303
2.647e+38
1.2
6.224e+37
0.3
3.269e+38
1.5
34
304
304
305
304
1.805e+38
0.8
1.752e+38
0.8
3.557e+38
1.7
35
306
307
307
306
3.587e+38
1.7
6.835e+37
0.3
4.270e+38
2.0
36
311
311
311
311
3.151e+38
1.5
5.370e+37
0.3
3.688e+38
1.7
37
313
313
314
313
4.985e+38
2.3
2.708e+38
1.3
7.693e+38
3.6
38
320
320
321
320
1.597e+38
0.8
1.218e+38
0.6
2.816e+38
1.3
39
324
324
324
324
2.344e+38
1.1
1.509e+38
0.7
3.853e+38
1.8
40
327
328
329
327
6.335e+37
0.3
3.664e+37
0.2
1.000e+38
0.5
41
329
329
329
330
7.626e+38
3.6
1.729e+38
0.8
9.356e+38
4.4
42
333
334
333
333
2.910e+38
1.4
1.627e+38
0.8
4.537e+38
2.1
43
340
341
341
340
3.074e+38
1.4
3.650e+37
0.2
3.439e+38
1.6
44
343
344
343
344
9.391e+38
4.4
1.094e+38
0.5
1.048e+39
4.9
45
351
351
351
351
2.122e+39
10.0
1.108e+38
0.5
2.233e+39
10.5
46
351
351
352
351
2.807e+39
13.2
2.570e+38
1.2
3.064e+39
14.4
47
353
353
353
354
3.566e+38
1.7
8.171e+37
0.4
4.383e+38
2.1
48
360
361
360
360
2.227e+39
10.5
1.264e+37
0.1
2.240e+39
10.5
49
364
364
364
364
8.794e+38
4.1
1.333e+38
0.6
1.013e+39
4.8
50
367
369
367
368
6.094e+38
2.9
4.644e+37
0.2
6.558e+38
3.1
51
371
371
371
371
9.520e+38
4.5
1.306e+38
0.6
1.083e+39
5.1
52
371
374
376
371
4.966e+38
2.3
1.603e+38
0.8
6.569e+38
3.1
53
379
379
379
379
1.368e+39
6.4
1.553e+38
0.7
1.523e+39
7.2
54
383
383
383
383
1.523e+39
7.2
8.227e+38
3.9
2.345e+39
11.0
55
386
386
386
386
7.977e+38
3.7
1.247e+38
0.6
9.224e+38
4.3
56
389
391
390
394
5.466e+37
0.3
4.838e+37
0.2
1.030e+38
0.5
57
398
403
398
398
1.249e+38
0.6
1.761e+37
0.1
1.425e+38
0.7
58
407
407
407
408
3.359e+38
1.6
2.467e+37
0.1
3.606e+38
1.7
59
411
412
412
411
9.857e+37
0.5
8.105e+37
0.4
1.796e+38
0.8
60
413
415
418
413
3.291e+37
0.2
1.946e+37
0.1
5.237e+37
0.2
61
421
422
421
421
1.425e+39
6.7
2.021e+38
0.9
1.627e+39
7.6
62
424
424
425
427
2.806e+38
1.3
7.748e+37
0.4
3.581e+38
1.7
63
430
432
432
433
9.058e+38
4.3
1.189e+38
0.6
1.025e+39
4.8
64
434
438
435
440
3.045e+38
1.4
7.189e+37
0.3
3.763e+38
1.8
65
440
441
441
441
6.222e+38
2.9
1.407e+38
0.7
7.629e+38
3.6
66
443
446
446
445
1.760e+38
0.8
2.186e+38
1.0
3.946e+38
1.9
67
446
450
449
450
9.988e+38
4.7
9.362e+37
0.4
1.092e+39
5.1
68
453
468
453
463
1.102e+38
0.5
8.660e+37
0.4
1.968e+38
0.9
69
468
472
471
472
9.715e+37
0.5
9.898e+37
0.5
1.961e+38
0.9
70
477
478
483
481
1.291e+38
0.6
7.527e+37
0.4
2.044e+38
1.0
71
484
485
489
486
3.703e+38
1.7
1.906e+38
0.9
5.609e+38
2.6
72
489
502
502
500
8.714e+37
0.4
6.633e+37
0.3
1.535e+38
0.7
73
503
503
506
506
3.470e+38
1.6
1.669e+38
0.8
5.139e+38
2.4
74
506
506
507
509
8.480e+37
0.4
4.021e+37
0.2
1.250e+38
0.6
75
509
509
511
510
1.883e+38
0.9
2.136e+38
1.0
4.019e+38
1.9
76
511
513
517
517
1.798e+38
0.8
1.032e+38
0.5
2.829e+38
1.3
77
518
521
522
519
5.113e+38
2.4
1.968e+38
0.9
7.080e+38
3.3
78
522
527
525
524
1.348e+39
6.3
1.033e+38
0.5
1.451e+39
6.8
79
527
533
532
528
3.433e+37
0.2
2.287e+37
0.1
5.720e+37
0.3
80
534
535
540
536
4.344e+38
2.0
6.617e+38
3.1
1.096e+39
5.2
81
542
542
547
543
1.465e+38
0.7
1.465e+38
0.7
2.930e+38
1.4
82
547
547
560
562
7.065e+37
0.3
5.451e+37
0.3
1.252e+38
0.6
83
562
568
574
573
5.921e+38
2.8
1.018e+38
0.5
6.939e+38
3.3
84
574
574
585
588
9.661e+38
4.5
1.402e+38
0.7
1.106e+39
5.2
85
602
602
603
605
1.648e+39
7.7
2.556e+38
1.2
1.903e+39
8.9
86
616
616
617
617
1.989e+39
9.3
1.130e+38
0.5
2.102e+39
9.9
87
621
621
621
629
6.556e+38
3.1
2.692e+38
1.3
9.249e+38
4.3
88
640
640
645
642
1.467e+39
6.9
1.630e+39
7.7
3.097e+39
14.6
89
648
648
648
649
5.811e+39
27.3
1.356e+38
0.6
5.946e+39
27.9
90
658
658
659
660
2.102e+40
98.8
2.518e+38
1.2
2.128e+40
100.0
91
660
660
660
660
5.869e+38
2.8
6.028e+38
2.8
1.190e+39
5.6
92
674
674
680
674
1.511e+39
7.1
1.567e+39
7.4
3.079e+39
14.5
93
703
703
711
703
1.245e+39
5.8
3.718e+38
1.7
1.616e+39
7.6
94
721
721
724
723
5.080e+38
2.4
2.354e+38
1.1
7.434e+38
3.5
95
732
734
732
732
2.621e+38
1.2
4.935e+37
0.2
3.114e+38
1.5
96
739
739
742
739
2.405e+39
11.3
5.427e+38
2.6
2.947e+39
13.9
97
744
744
744
744
1.484e+39
7.0
3.645e+38
1.7
1.848e+39
8.7
98
750
750
751
750
2.732e+38
1.3
3.765e+38
1.8
6.497e+38
3.1
99
761
771
761
764
3.548e+38
1.7
1.677e+38
0.8
5.225e+38
2.5
100
772
779
772
774
1.026e+39
4.8
1.353e+38
0.6
1.162e+39
5.5
101
779
794
784
786
4.046e+38
1.9
4.582e+38
2.2
8.627e+38
4.1
102
813
813
816
813
1.233e+39
5.8
4.694e+38
2.2
1.702e+39
8.0
103
874
875
881
874
4.213e+38
2.0
9.400e+37
0.4
5.153e+38
2.4
104
882
883
882
883
7.228e+38
3.4
2.674e+38
1.3
9.902e+38
4.7
105
895
902
898
895
1.458e+39
6.9
1.334e+38
0.6
1.591e+39
7.5
106
917
923
917
917
1.238e+39
5.8
9.108e+37
0.4
1.329e+39
6.2
107
923
934
923
926
4.338e+38
2.0
3.355e+38
1.6
7.694e+38
3.6
108
934
944
934
941
1.832e+38
0.9
1.894e+38
0.9
3.727e+38
1.8
109
949
951
949
958
1.512e+38
0.7
1.333e+38
0.6
2.845e+38
1.3
110
959
959
967
965
1.178e+38
0.6
9.771e+37
0.5
2.155e+38
1.0
111
974
974
974
979
3.829e+38
1.8
1.516e+38
0.7
5.345e+38
2.5
112
980
982
990
989
7.288e+38
3.4
1.483e+38
0.7
8.772e+38
4.1
113
990
993
994
1000
1.588e+39
7.5
6.358e+38
3.0
2.223e+39
10.4
114
1001
1018
1001
1020
1.909e+38
0.9
2.579e+38
1.2
4.488e+38
2.1
115
1020
1023
1021
1023
3.244e+39
15.2
3.610e+38
1.7
3.605e+39
16.9
116
1025
1034
1025
1034
1.105e+40
51.9
7.898e+38
3.7
1.184e+40
55.6
117
1034
1053
1037
1062
2.282e+37
0.1
2.627e+37
0.1
4.909e+37
0.2
118
1063
1072
1072
1066
3.172e+38
1.5
4.263e+38
2.0
7.435e+38
3.5
119
1072
1073
1100
1081
6.371e+38
3.0
7.960e+37
0.4
7.167e+38
3.4
120
1126
1126
1129
1126
1.361e+38
0.6
9.569e+37
0.4
2.317e+38
1.1
121
1155
1156
1189
1156
3.771e+39
17.7
4.799e+38
2.3
4.250e+39
20.0
122
3581
3582
3581
3581
1.257e+40
59.1
1.148e+39
5.4
1.372e+40
64.5
123
3664
3665
3664
3664
9.665e+39
45.4
4.575e+38
2.2
1.012e+40
47.6
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.