-    HORNBLENDE-Mg     -    []Ca2Mg4AlSi7AlO22(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:  1  P1 
Lattice parameters (Å):       
Angles (°):       

Symmetry (theoretical): 

Space group:  1  P1 
Lattice parameters (Å):  0.5292  0.5292  0.5292 
Angles (°):  82.71  97.29  57.14 

Cell contents: 

Number of atoms:  41 
Number of atom types:  6 
Chemical composition:  0 

Atomic positions (theoretical):

Mg:  0.0912  0.0829  0.4986 
Al:  0.1774  0.1702  0.0042 
Mg:  0.0056  0.9956  0.0046 
Ca:  0.2841  0.2748  0.5078 
Al:  0.3702  0.7997  0.3080 
Si:  0.4647  0.8840  0.8233 
O:  0.1946  0.9926  0.2037 
O:  0.2837  0.0578  0.7510 
O:  0.1120  0.8872  0.7156 
O:  0.6036  0.9086  0.7768 
O:  0.5038  0.7900  0.1246 
O:  0.4630  0.7747  0.6240 
O:  0.3354  0.6540  0.2864 
H:  0.2193  0.7863  0.7747 
Si:  0.8071  0.3649  0.6946 
Si:  0.8846  0.4612  0.1828 
O:  0.9842  0.1985  0.7875 
O:  0.0582  0.2861  0.2543 
O:  0.8892  0.1114  0.2837 
O:  0.8852  0.6144  0.2072 
O:  0.7896  0.4873  0.8818 
O:  0.7794  0.4546  0.3953 
O:  0.6663  0.3366  0.7045 
H:  0.7852  0.2156  0.2274 
Mg:  0.9130  0.9095  0.5000 
Mg:  0.8209  0.8271  0.9971 
Ca:  0.7106  0.7271  0.4959 
Si:  0.6354  0.1962  0.6974 
Si:  0.5347  0.1211  0.1851 
O:  0.8053  0.0248  0.7802 
O:  0.7067  0.9508  0.2700 
O:  0.3730  0.1276  0.1863 
O:  0.5137  0.2189  0.8902 
O:  0.5329  0.2276  0.4040 
Si:  0.1949  0.6299  0.3006 
Si:  0.1129  0.5329  0.8124 
O:  0.0221  0.8010  0.2187 
O:  0.9434  0.7067  0.7265 
O:  0.1160  0.3724  0.8042 
O:  0.2065  0.5071  0.1127 
O:  0.2202  0.5302  0.5963 
Atom type  X  Y  Z 

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
104
104
104
104
2.454e+38
1.7
3.782e+38
2.5
6.236e+38
4.2
5
127
127
127
127
4.094e+38
2.8
4.914e+38
3.3
9.008e+38
6.1
6
133
134
134
134
2.568e+38
1.7
1.980e+38
1.3
4.548e+38
3.1
7
144
144
145
144
3.098e+38
2.1
2.352e+38
1.6
5.450e+38
3.7
8
152
153
152
153
9.427e+37
0.6
1.422e+38
1.0
2.365e+38
1.6
9
160
160
160
160
4.628e+38
3.1
2.515e+38
1.7
7.143e+38
4.8
10
164
166
164
166
2.757e+38
1.9
8.803e+37
0.6
3.637e+38
2.4
11
167
170
167
170
6.661e+37
0.4
8.043e+37
0.5
1.470e+38
1.0
12
170
171
170
172
6.666e+38
4.5
1.064e+38
0.7
7.730e+38
5.2
13
182
182
182
182
1.131e+39
7.6
2.334e+38
1.6
1.364e+39
9.2
14
184
185
184
185
5.538e+39
37.3
2.738e+38
1.8
5.812e+39
39.1
15
191
191
192
191
1.713e+38
1.2
2.463e+38
1.7
4.176e+38
2.8
16
198
198
198
198
2.452e+38
1.7
2.195e+38
1.5
4.647e+38
3.1
17
207
208
207
208
2.642e+39
17.8
1.742e+38
1.2
2.816e+39
19.0
18
214
215
214
215
2.967e+38
2.0
2.699e+37
0.2
3.236e+38
2.2
19
218
218
218
219
4.590e+38
3.1
4.054e+37
0.3
4.996e+38
3.4
20
223
223
223
223
3.442e+39
23.2
1.958e+38
1.3
3.638e+39
24.5
21
233
234
233
233
1.305e+39
8.8
1.042e+38
0.7
1.410e+39
9.5
22
240
240
240
240
1.481e+39
10.0
1.782e+38
1.2
1.659e+39
11.2
23
243
243
243
243
2.057e+38
1.4
1.926e+38
1.3
3.983e+38
2.7
24
246
248
246
247
3.197e+38
2.2
5.985e+37
0.4
3.796e+38
2.6
25
250
251
250
250
1.108e+38
0.7
1.187e+38
0.8
2.295e+38
1.5
26
252
252
252
252
3.176e+38
2.1
2.503e+38
1.7
5.679e+38
3.8
27
261
261
261
261
4.495e+38
3.0
8.680e+37
0.6
5.363e+38
3.6
28
263
263
264
263
2.211e+38
1.5
1.782e+38
1.2
3.993e+38
2.7
29
267
268
267
267
7.938e+37
0.5
1.045e+38
0.7
1.838e+38
1.2
30
271
271
271
271
1.298e+39
8.7
2.372e+37
0.2
1.322e+39
8.9
31
291
291
293
291
6.849e+38
4.6
1.572e+38
1.1
8.422e+38
5.7
32
297
298
298
297
6.656e+37
0.4
8.185e+37
0.6
1.484e+38
1.0
33
302
303
302
302
1.944e+38
1.3
6.654e+37
0.4
2.610e+38
1.8
34
305
305
305
305
4.062e+38
2.7
1.250e+38
0.8
5.313e+38
3.6
35
306
307
306
306
1.829e+38
1.2
5.559e+37
0.4
2.385e+38
1.6
36
311
311
311
311
9.354e+37
0.6
4.796e+37
0.3
1.415e+38
1.0
37
316
316
316
316
3.644e+38
2.5
1.844e+38
1.2
5.488e+38
3.7
38
318
318
319
318
8.796e+38
5.9
1.200e+38
0.8
9.996e+38
6.7
39
322
322
322
323
1.170e+38
0.8
3.864e+37
0.3
1.557e+38
1.0
40
327
327
328
328
7.452e+38
5.0
7.302e+37
0.5
8.182e+38
5.5
41
337
337
337
337
3.790e+38
2.6
1.636e+38
1.1
5.426e+38
3.7
42
342
342
342
342
7.160e+38
4.8
9.286e+37
0.6
8.088e+38
5.4
43
343
344
343
343
6.403e+38
4.3
8.605e+37
0.6
7.263e+38
4.9
44
345
345
346
345
5.802e+38
3.9
1.620e+38
1.1
7.423e+38
5.0
45
352
352
353
352
9.247e+37
0.6
5.123e+37
0.3
1.437e+38
1.0
46
356
356
356
356
2.628e+38
1.8
6.230e+37
0.4
3.251e+38
2.2
47
360
360
360
360
3.376e+38
2.3
1.868e+37
0.1
3.563e+38
2.4
48
363
363
364
363
4.129e+39
27.8
1.713e+38
1.2
4.301e+39
29.0
49
366
367
366
367
1.347e+39
9.1
2.533e+38
1.7
1.600e+39
10.8
50
368
368
368
368
3.673e+37
0.2
3.917e+37
0.3
7.591e+37
0.5
51
369
372
370
369
4.695e+37
0.3
5.577e+37
0.4
1.027e+38
0.7
52
375
376
379
376
2.513e+38
1.7
7.397e+37
0.5
3.252e+38
2.2
53
384
384
384
384
5.308e+38
3.6
2.500e+38
1.7
7.807e+38
5.3
54
385
385
385
385
3.016e+38
2.0
2.318e+38
1.6
5.334e+38
3.6
55
386
387
386
389
9.457e+38
6.4
6.982e+38
4.7
1.644e+39
11.1
56
396
396
396
399
1.711e+38
1.2
1.445e+38
1.0
3.156e+38
2.1
57
402
403
402
403
1.894e+39
12.7
1.256e+38
0.8
2.019e+39
13.6
58
405
406
405
405
4.579e+38
3.1
8.907e+37
0.6
5.469e+38
3.7
59
406
410
408
407
4.972e+37
0.3
6.545e+37
0.4
1.152e+38
0.8
60
412
417
413
412
4.196e+37
0.3
3.234e+37
0.2
7.430e+37
0.5
61
420
423
420
421
9.344e+38
6.3
7.665e+37
0.5
1.011e+39
6.8
62
423
427
424
424
7.522e+37
0.5
5.295e+37
0.4
1.282e+38
0.9
63
430
430
430
430
4.590e+39
30.9
3.127e+38
2.1
4.903e+39
33.0
64
435
435
435
435
1.113e+38
0.7
8.768e+37
0.6
1.990e+38
1.3
65
438
438
438
438
2.752e+38
1.9
1.089e+38
0.7
3.841e+38
2.6
66
442
443
442
445
6.785e+37
0.5
4.038e+37
0.3
1.082e+38
0.7
67
446
446
450
448
2.846e+38
1.9
1.305e+38
0.9
4.151e+38
2.8
68
450
459
451
452
6.015e+37
0.4
5.318e+37
0.4
1.133e+38
0.8
69
459
470
461
471
1.413e+38
1.0
4.908e+37
0.3
1.904e+38
1.3
70
471
476
476
477
3.799e+37
0.3
4.174e+37
0.3
7.973e+37
0.5
71
478
480
481
481
5.746e+37
0.4
2.161e+37
0.1
7.907e+37
0.5
72
481
489
486
489
1.811e+38
1.2
1.858e+38
1.3
3.669e+38
2.5
73
489
495
498
499
3.067e+38
2.1
2.219e+38
1.5
5.287e+38
3.6
74
500
507
507
506
1.027e+38
0.7
5.970e+37
0.4
1.624e+38
1.1
75
507
508
509
508
1.027e+38
0.7
1.049e+38
0.7
2.076e+38
1.4
76
510
511
512
511
6.125e+37
0.4
5.378e+37
0.4
1.150e+38
0.8
77
512
513
514
513
5.733e+37
0.4
5.463e+37
0.4
1.120e+38
0.8
78
514
519
519
518
4.473e+38
3.0
7.195e+37
0.5
5.193e+38
3.5
79
519
519
521
521
3.625e+38
2.4
6.824e+37
0.5
4.308e+38
2.9
80
521
522
530
526
6.625e+37
0.4
6.148e+37
0.4
1.277e+38
0.9
81
530
532
536
531
5.257e+38
3.5
7.883e+38
5.3
1.314e+39
8.8
82
537
537
539
537
2.512e+38
1.7
3.178e+38
2.1
5.689e+38
3.8
83
540
550
559
560
7.095e+37
0.5
5.320e+37
0.4
1.241e+38
0.8
84
560
560
578
584
4.085e+38
2.7
1.151e+38
0.8
5.236e+38
3.5
85
596
596
598
597
1.185e+39
8.0
1.247e+38
0.8
1.309e+39
8.8
86
623
623
623
631
1.136e+38
0.8
7.410e+37
0.5
1.877e+38
1.3
87
635
635
635
635
2.194e+39
14.8
2.529e+38
1.7
2.447e+39
16.5
88
639
639
640
639
2.909e+39
19.6
1.439e+39
9.7
4.348e+39
29.3
89
644
645
645
649
7.473e+38
5.0
4.518e+38
3.0
1.199e+39
8.1
90
660
660
660
660
1.471e+40
99.0
9.611e+37
0.6
1.480e+40
99.6
91
662
662
662
662
1.480e+40
99.6
5.463e+37
0.4
1.486e+40
100.0
92
673
673
683
673
1.065e+39
7.2
1.482e+39
10.0
2.547e+39
17.1
93
704
704
708
704
5.165e+38
3.5
2.768e+38
1.9
7.933e+38
5.3
94
713
714
716
714
1.559e+39
10.5
1.350e+38
0.9
1.694e+39
11.4
95
719
720
726
719
7.219e+38
4.9
8.747e+38
5.9
1.597e+39
10.7
96
737
737
737
737
2.284e+38
1.5
1.027e+38
0.7
3.310e+38
2.2
97
745
745
745
745
5.497e+38
3.7
2.496e+38
1.7
7.994e+38
5.4
98
750
750
750
751
4.628e+38
3.1
7.724e+38
5.2
1.235e+39
8.3
99
761
761
761
767
4.143e+38
2.8
8.836e+37
0.6
5.026e+38
3.4
100
787
792
787
788
2.165e+38
1.5
7.091e+37
0.5
2.874e+38
1.9
101
837
860
838
838
1.997e+38
1.3
2.316e+38
1.6
4.312e+38
2.9
102
881
881
885
881
6.363e+38
4.3
2.691e+38
1.8
9.054e+38
6.1
103
895
897
899
897
3.274e+38
2.2
1.032e+38
0.7
4.306e+38
2.9
104
917
917
919
917
2.686e+39
18.1
1.201e+38
0.8
2.806e+39
18.9
105
924
925
926
931
5.658e+38
3.8
1.192e+38
0.8
6.851e+38
4.6
106
940
940
941
945
6.654e+38
4.5
1.628e+38
1.1
8.282e+38
5.6
107
948
948
948
954
2.258e+39
15.2
9.253e+37
0.6
2.351e+39
15.8
108
959
963
960
959
6.564e+38
4.4
1.837e+38
1.2
8.401e+38
5.7
109
964
964
964
970
3.606e+38
2.4
5.403e+37
0.4
4.146e+38
2.8
110
970
972
974
977
1.164e+39
7.8
5.246e+38
3.5
1.689e+39
11.4
111
979
984
981
986
1.844e+39
12.4
2.590e+38
1.7
2.103e+39
14.2
112
986
999
986
1000
4.325e+38
2.9
3.489e+38
2.3
7.814e+38
5.3
113
1000
1017
1018
1019
3.122e+38
2.1
2.666e+38
1.8
5.787e+38
3.9
114
1020
1025
1026
1026
2.502e+39
16.8
3.886e+38
2.6
2.891e+39
19.5
115
1026
1031
1028
1030
8.978e+38
6.0
9.151e+37
0.6
9.893e+38
6.7
116
1032
1036
1035
1043
5.314e+39
35.8
4.083e+38
2.7
5.723e+39
38.5
117
1044
1060
1044
1062
1.459e+39
9.8
5.084e+38
3.4
1.968e+39
13.2
118
1063
1075
1063
1075
4.119e+38
2.8
2.225e+38
1.5
6.344e+38
4.3
119
1080
1084
1104
1081
5.659e+39
38.1
2.800e+38
1.9
5.940e+39
40.0
120
1104
1104
1116
1104
5.760e+38
3.9
3.936e+38
2.6
9.696e+38
6.5
121
1128
1130
1160
1128
9.760e+37
0.7
3.957e+37
0.3
1.372e+38
0.9
122
3633
3634
3633
3633
1.033e+40
69.6
4.676e+38
3.1
1.080e+40
72.7
123
3666
3667
3666
3666
9.350e+39
62.9
4.172e+38
2.8
9.767e+39
65.7
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.