-    GIBBSITE     -    Al(OH)3

Theoretical atomic positions and lattice parameters at experimental volum from AMCSD 

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:  14  P2_1/c 
Lattice parameters (Å):  8.7420  5.1120  9.8010 
Angles (°):  90.0  94.5  90.0 

Symmetry (theoretical): 

Space group:  14  P2_1/c 
Lattice parameters (Å):  8.7963  5.0684  9.7977 
Angles (°):  90.0  91.7  90.0 

Cell contents: 

Number of atoms:  56 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Al:  0.1654  0.5396  0.9964 
Al:  0.3355  0.0329  0.9964 
O:  0.1866  0.2300  0.8881 
O:  0.6766  0.6449  0.9017 
O:  0.5070  0.1261  0.8970 
O:  0.9817  0.6317  0.8964 
O:  0.2943  0.7330  0.8947 
O:  0.8253  0.1383  0.8985 
H:  0.0886  0.1426  0.8758 
H:  0.5839  0.5374  0.9011 
H:  0.5057  0.1100  0.7965 
H:  0.9476  0.8167  0.8904 
H:  0.2924  0.7343  0.7937 
H:  0.8117  0.1538  0.7982 
Al:  0.3346  0.0396  0.5036 
Al:  0.1645  0.5329  0.5036 
O:  0.3134  0.7300  0.6119 
O:  0.8234  0.1449  0.5983 
O:  0.9930  0.6261  0.6030 
O:  0.5183  0.1317  0.6036 
O:  0.2057  0.2330  0.6053 
O:  0.6747  0.6383  0.6015 
H:  0.4114  0.6426  0.6242 
H:  0.9161  0.0374  0.5989 
H:  0.9943  0.6100  0.7035 
H:  0.5524  0.3167  0.6096 
H:  0.2076  0.2343  0.7063 
H:  0.6883  0.6538  0.7018 
Al:  0.8346  0.4604  0.0036 
Al:  0.6645  0.9671  0.0036 
O:  0.8134  0.7700  0.1119 
O:  0.3234  0.3551  0.0983 
O:  0.4930  0.8739  0.1030 
O:  0.0183  0.3683  0.1036 
O:  0.7057  0.2670  0.1053 
O:  0.1747  0.8617  0.1015 
H:  0.9114  0.8574  0.1242 
H:  0.4161  0.4626  0.0989 
H:  0.4943  0.8900  0.2035 
H:  0.0524  0.1833  0.1096 
H:  0.7076  0.2657  0.2063 
H:  0.1883  0.8462  0.2018 
Al:  0.6654  0.9604  0.4964 
Al:  0.8355  0.4671  0.4964 
O:  0.6866  0.2700  0.3881 
O:  0.1766  0.8551  0.4017 
O:  0.0070  0.3739  0.3970 
O:  0.4817  0.8683  0.3964 
O:  0.7943  0.7670  0.3947 
O:  0.3253  0.3617  0.3985 
H:  0.5886  0.3574  0.3758 
H:  0.0839  0.9626  0.4011 
H:  0.0057  0.3900  0.2965 
H:  0.4476  0.6833  0.3904 
H:  0.7924  0.7657  0.2937 
H:  0.3117  0.3462  0.2982 
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
ac
0
0
0
0
2
ac
0
0
0
0
3
ac
0
0
0
0
4
Bu
62
62
62
62
5
Au
66
66
66
66
6
Bu
103
103
103
103
7
Ag
107
107
107
107
1.307e+39
0.6
8.156e+38
0.4
2.122e+39
0.9
8
Bg
115
115
115
115
8.149e+37
0.0
1.022e+38
0.0
1.837e+38
0.1
9
Bg
139
139
139
139
5.768e+37
0.0
8.979e+37
0.0
1.475e+38
0.1
10
Ag
151
151
151
151
8.352e+38
0.4
3.322e+38
0.1
1.167e+39
0.5
11
Bu
157
157
157
157
12
Au
165
165
165
169
13
Bg
215
215
215
215
1.129e+38
0.0
1.223e+38
0.1
2.352e+38
0.1
14
Bu
217
217
217
217
15
Au
218
224
218
221
16
Ag
224
224
224
224
8.947e+38
0.4
4.300e+38
0.2
1.325e+39
0.6
17
Bg
229
229
229
229
2.946e+38
0.1
3.405e+38
0.1
6.351e+38
0.3
18
Au
232
233
232
232
19
Ag
233
234
233
233
4.734e+38
0.2
2.635e+38
0.1
7.370e+38
0.3
20
Bu
234
238
234
234
21
Ag
239
239
239
239
9.293e+38
0.4
8.003e+37
0.0
1.009e+39
0.4
22
Bg
244
244
244
244
1.259e+38
0.1
1.371e+38
0.1
2.629e+38
0.1
23
Ag
247
247
247
247
3.461e+39
1.5
5.494e+38
0.2
4.010e+39
1.7
24
Bg
250
250
250
250
6.939e+37
0.0
9.541e+37
0.0
1.648e+38
0.1
25
Bu
261
261
261
261
26
Au
267
267
267
268
27
Bg
272
272
272
272
2.654e+37
0.0
4.417e+37
0.0
7.071e+37
0.0
28
Au
272
273
272
273
29
Bu
273
273
276
273
30
Bg
276
276
276
276
1.994e+38
0.1
2.741e+38
0.1
4.735e+38
0.2
31
Ag
280
280
280
280
5.831e+38
0.3
3.757e+38
0.2
9.588e+38
0.4
32
Ag
286
286
286
286
4.869e+39
2.1
1.892e+39
0.8
6.761e+39
2.9
33
Bu
288
288
288
288
34
Au
293
293
293
293
35
Ag
302
302
302
302
9.528e+38
0.4
4.367e+38
0.2
1.389e+39
0.6
36
Bu
309
309
310
309
37
Au
313
313
313
313
38
Bg
313
314
313
314
1.184e+37
0.0
1.627e+37
0.0
2.811e+37
0.0
39
Ag
321
321
321
321
1.831e+39
0.8
1.375e+39
0.6
3.205e+39
1.4
40
Bu
328
328
329
328
41
Bg
329
329
333
329
3.169e+38
0.1
5.011e+38
0.2
8.180e+38
0.4
42
Au
334
336
334
339
43
Ag
339
339
339
340
5.189e+38
0.2
3.011e+38
0.1
8.201e+38
0.4
44
Bu
342
342
345
342
45
Bg
345
345
346
345
2.862e+38
0.1
3.502e+38
0.2
6.364e+38
0.3
46
Au
346
354
349
353
47
Ag
355
355
355
355
1.343e+39
0.6
6.047e+38
0.3
1.948e+39
0.8
48
Bg
360
360
360
360
1.238e+39
0.5
1.533e+39
0.7
2.771e+39
1.2
49
Bu
378
378
380
378
50
Au
380
380
381
383
51
Au
388
388
388
389
52
Ag
389
389
389
389
9.858e+38
0.4
4.922e+38
0.2
1.478e+39
0.6
53
Bg
392
392
392
392
7.369e+37
0.0
1.239e+38
0.1
1.976e+38
0.1
54
Bu
395
395
407
395
55
Ag
414
414
414
414
3.379e+38
0.1
2.571e+38
0.1
5.950e+38
0.3
56
Au
415
415
415
415
2.115e+38
0.1
1.744e+38
0.1
3.859e+38
0.2
57
Bg
416
416
416
416
1.796e+39
0.8
1.113e+39
0.5
2.909e+39
1.3
58
Bu
416
416
416
416
59
Bu
416
419
417
419
60
Au
419
426
419
426
61
Bu
426
427
427
427
62
Bg
427
429
427
428
1.606e+38
0.1
2.545e+38
0.1
4.151e+38
0.2
63
Bg
431
431
431
431
5.519e+37
0.0
6.536e+37
0.0
1.206e+38
0.1
64
Ag
438
438
438
438
8.671e+37
0.0
5.382e+37
0.0
1.405e+38
0.1
65
Ag
453
453
453
453
1.069e+38
0.0
1.483e+37
0.0
1.217e+38
0.1
66
Au
455
458
455
458
67
Bg
458
459
458
458
4.425e+37
0.0
5.478e+37
0.0
9.903e+37
0.0
68
Bu
459
470
469
459
69
Au
475
475
475
475
70
Ag
475
476
475
477
1.333e+40
5.7
6.879e+38
0.3
1.402e+40
6.0
71
Bg
481
481
481
481
8.624e+37
0.0
1.120e+38
0.0
1.982e+38
0.1
72
Bu
483
483
487
483
73
Au
487
487
487
487
74
Bg
487
499
491
491
6.319e+37
0.0
1.015e+38
0.0
1.647e+38
0.1
75
Bu
499
502
502
499
76
Bu
502
503
504
502
77
Ag
504
504
511
504
2.198e+40
9.5
3.121e+37
0.0
2.201e+40
9.5
78
Ag
511
511
511
511
5.056e+38
0.2
1.648e+38
0.1
6.704e+38
0.3
79
Bg
511
511
515
511
1.545e+37
0.0
2.124e+37
0.0
3.669e+37
0.0
80
Au
515
524
524
517
81
Ag
524
524
525
524
4.681e+39
2.0
5.816e+38
0.3
5.263e+39
2.3
82
Bg
525
525
525
525
5.095e+37
0.0
7.860e+37
0.0
1.295e+38
0.1
83
Bu
526
526
528
526
84
Au
528
541
541
529
85
Au
551
554
551
554
86
Bg
554
555
554
557
2.848e+38
0.1
4.625e+38
0.2
7.473e+38
0.3
87
Bu
557
557
557
562
88
Ag
562
562
562
566
2.043e+40
8.8
7.789e+37
0.0
2.051e+40
8.8
89
Au
576
579
576
577
90
Bu
579
581
584
579
91
Bg
584
584
584
584
1.129e+38
0.0
1.454e+38
0.1
2.583e+38
0.1
92
Ag
584
584
602
584
2.395e+38
0.1
1.218e+38
0.1
3.614e+38
0.2
93
Ag
606
606
606
606
4.017e+39
1.7
2.199e+38
0.1
4.237e+39
1.8
94
Bu
609
609
610
609
95
Au
612
628
612
628
96
Bg
628
637
628
649
5.735e+37
0.0
7.009e+37
0.0
1.274e+38
0.1
97
Ag
649
649
649
653
1.233e+39
0.5
5.752e+38
0.2
1.808e+39
0.8
98
Au
654
658
654
658
99
Bg
658
662
658
674
3.271e+38
0.1
5.508e+38
0.2
8.780e+38
0.4
100
Bu
692
692
700
692
101
Au
719
732
719
725
102
Ag
751
751
751
751
5.105e+38
0.2
1.956e+38
0.1
7.061e+38
0.3
103
Bu
754
754
757
754
104
Au
757
761
768
768
105
Bg
768
768
781
789
5.221e+38
0.2
8.739e+38
0.4
1.396e+39
0.6
106
Bu
793
793
794
793
107
Bg
814
814
814
814
1.295e+38
0.1
1.385e+38
0.1
2.680e+38
0.1
108
Au
815
818
815
818
109
Ag
818
825
818
825
1.140e+39
0.5
7.652e+38
0.3
1.905e+39
0.8
110
Ag
828
828
828
828
3.683e+39
1.6
2.747e+39
1.2
6.430e+39
2.8
111
Bu
833
833
834
833
112
Bg
834
834
836
834
2.649e+39
1.1
3.962e+39
1.7
6.611e+39
2.8
113
Ag
836
836
839
836
2.287e+39
1.0
1.795e+39
0.8
4.082e+39
1.8
114
Bg
852
852
852
852
7.646e+38
0.3
1.026e+39
0.4
1.790e+39
0.8
115
Bu
854
854
856
854
116
Au
856
870
864
870
117
Bu
870
871
888
877
118
Ag
888
888
898
888
3.756e+38
0.2
2.163e+38
0.1
5.919e+38
0.3
119
Bg
898
898
906
898
5.619e+38
0.2
7.588e+38
0.3
1.321e+39
0.6
120
Au
909
911
909
910
121
Ag
912
912
912
912
1.498e+39
0.6
1.151e+39
0.5
2.650e+39
1.1
122
Bu
919
919
922
919
123
Au
923
937
923
924
124
Bg
938
938
938
938
7.459e+38
0.3
9.619e+38
0.4
1.708e+39
0.7
125
Bu
944
944
946
944
126
Ag
987
987
987
987
2.575e+39
1.1
8.554e+38
0.4
3.430e+39
1.5
127
Bg
989
989
989
989
2.671e+38
0.1
4.312e+38
0.2
6.983e+38
0.3
128
Au
1000
1001
1000
1001
129
Bu
1007
1007
1010
1007
130
Ag
1010
1010
1016
1010
9.491e+38
0.4
6.577e+38
0.3
1.607e+39
0.7
131
Bu
1021
1021
1024
1021
132
Ag
1034
1034
1034
1034
4.767e+39
2.1
1.341e+39
0.6
6.108e+39
2.6
133
Au
1053
1055
1053
1054
134
Bg
1055
1059
1055
1055
6.886e+38
0.3
8.138e+38
0.4
1.502e+39
0.6
135
Au
1061
1068
1061
1062
136
Ag
1068
1071
1068
1068
3.285e+38
0.1
1.374e+38
0.1
4.659e+38
0.2
137
Bu
1071
1071
1071
1071
5.609e+37
0.0
9.443e+37
0.0
1.505e+38
0.1
138
Bg
1071
1075
1075
1071
7.574e+37
0.0
1.275e+38
0.1
2.032e+38
0.1
139
Au
1075
1085
1085
1076
140
Bg
1085
1089
1089
1085
1.192e+38
0.1
1.284e+38
0.1
2.476e+38
0.1
141
Ag
1089
1107
1101
1089
3.703e+38
0.2
1.495e+38
0.1
5.198e+38
0.2
142
Bu
1107
1110
1109
1107
143
Bg
1136
1136
1136
1136
8.524e+37
0.0
1.434e+38
0.1
2.286e+38
0.1
144
Au
1138
1139
1138
1138
145
Ag
3224
3224
3224
3224
9.126e+40
39.3
1.929e+40
8.3
1.105e+41
47.6
146
Bu
3225
3225
3225
3225
147
Bg
3247
3247
3247
3247
1.604e+38
0.1
2.611e+38
0.1
4.215e+38
0.2
148
Au
3249
3250
3249
3262
149
Bu
3262
3262
3262
3262
2.249e+38
0.1
2.321e+37
0.0
2.481e+38
0.1
150
Ag
3262
3262
3263
3264
2.107e+41
90.6
2.175e+40
9.4
2.325e+41
100.0
151
Bg
3266
3266
3266
3266
2.925e+39
1.3
3.979e+39
1.7
6.904e+39
3.0
152
Au
3270
3271
3270
3271
153
Bu
3287
3287
3289
3287
154
Ag
3299
3299
3299
3299
5.477e+40
23.6
3.166e+39
1.4
5.793e+40
24.9
155
Au
3301
3301
3301
3343
156
Bg
3343
3343
3343
3347
7.498e+39
3.2
9.354e+39
4.0
1.685e+40
7.2
157
Ag
3348
3348
3348
3348
3.097e+40
13.3
2.287e+40
9.8
5.385e+40
23.2
158
Au
3348
3350
3348
3350
159
Bu
3350
3351
3364
3387
160
Bg
3387
3387
3387
3389
2.460e+38
0.1
2.689e+38
0.1
5.150e+38
0.2
161
Ag
3456
3456
3456
3456
3.126e+40
13.4
7.097e+39
3.1
3.835e+40
16.5
162
Bg
3456
3456
3456
3456
2.822e+40
12.1
8.038e+39
3.5
3.626e+40
15.6
163
Au
3460
3461
3460
3460
164
Bu
3461
3466
3468
3461
165
Bg
3560
3560
3560
3560
2.963e+39
1.3
3.721e+39
1.6
6.684e+39
2.9
166
Ag
3560
3560
3560
3560
6.526e+40
28.1
7.723e+39
3.3
7.298e+40
31.4
167
Au
3563
3565
3563
3563
168
Bu
3565
3570
3566
3565
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.