-    PETALITE     -    LiAlSi4O10

The crystal structure is fully relaxed (both unit cell parameters and atomic positions under symmetry constraints) starting from an experimental structure similar to the one reported in 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:  13  P2/a 
Lattice parameters (Å):  10.2867  10.2867  10.2867 
Angles (°):  90  112.54  90 

Symmetry (theoretical): 

Space group:  13  P2/a 
Lattice parameters (Å):  11.6381  5.0551  7.5467 
Angles (°):  90  112.99  90 

Cell contents: 

Number of atoms:  32 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Li:  0.2500  0.2542  0.0000 
Al:  0.2500  0.7544  0.0000 
Si:  0.9974  0.5219  0.2879 
Si:  0.1476  0.0199  0.2879 
O:  0.0000  0.5000  0.5000 
O:  0.2500  0.9752  0.5000 
O:  0.0958  0.3170  0.2648 
O:  0.3605  0.5311  0.1321 
O:  0.0349  0.8167  0.2528 
O:  0.2074  0.9779  0.1332 
Si:  0.5026  0.5219  0.7121 
Si:  0.3524  0.0199  0.7121 
O:  0.5000  0.5000  0.5000 
O:  0.4042  0.3170  0.7352 
O:  0.1395  0.5311  0.8679 
O:  0.4651  0.8167  0.7472 
O:  0.2926  0.9779  0.8668 
Li:  0.7500  0.7458  0.0000 
Al:  0.7500  0.2456  0.0000 
Si:  0.0026  0.4781  0.7121 
Si:  0.8524  0.9801  0.7121 
O:  0.7500  0.0248  0.5000 
O:  0.9042  0.6830  0.7352 
O:  0.6395  0.4689  0.8679 
O:  0.9651  0.1833  0.7472 
O:  0.7926  0.0221  0.8668 
Si:  0.4974  0.4781  0.2879 
Si:  0.6476  0.9801  0.2879 
O:  0.5958  0.6830  0.2648 
O:  0.8605  0.4689  0.1321 
O:  0.5349  0.1833  0.2528 
O:  0.7074  0.0221  0.1332 
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
ac
0
0
0
0
2
ac
0
0
0
0
3
ac
0
0
0
0
4
Bg
61
61
61
61
1.530e+38
1.1
2.557e+38
1.9
4.086e+38
3.0
5
Bu
62
62
62
62
6
Bg
89
89
89
89
6.928e+37
0.5
1.095e+38
0.8
1.788e+38
1.3
7
Ag
91
91
91
91
5.063e+39
37.2
4.714e+38
3.5
5.534e+39
40.7
8
Au
94
94
94
94
9
Au
110
110
110
110
10
Bu
113
113
113
113
11
Bg
114
114
114
114
8.853e+38
6.5
9.460e+38
6.9
1.831e+39
13.5
12
Au
126
126
126
126
13
Bu
128
128
128
128
14
Bu
147
147
147
147
15
Ag
150
150
150
150
1.288e+40
94.6
4.859e+38
3.6
1.336e+40
98.2
16
Au
183
183
183
183
17
Ag
185
185
185
185
4.898e+38
3.6
6.664e+38
4.9
1.156e+39
8.5
18
Bg
200
200
200
200
19
Bu
200
200
200
200
6.175e+38
4.5
1.024e+39
7.5
1.641e+39
12.1
20
Ag
206
206
206
206
1.024e+38
0.8
1.274e+38
0.9
2.298e+38
1.7
21
Bg
210
210
210
210
6.118e+37
0.4
6.549e+37
0.5
1.267e+38
0.9
22
Au
213
213
214
213
23
Bg
256
256
256
256
3.526e+38
2.6
4.848e+38
3.6
8.373e+38
6.2
24
Bu
261
261
261
261
25
Au
270
270
270
270
26
Ag
275
275
275
275
6.340e+39
46.6
3.687e+38
2.7
6.709e+39
49.3
27
Bu
290
290
290
290
28
Ag
290
290
290
290
7.009e+38
5.1
2.193e+38
1.6
9.202e+38
6.8
29
Bg
290
292
290
290
4.704e+38
3.5
1.446e+38
1.1
6.150e+38
4.5
30
Au
292
295
292
292
31
Bg
296
296
296
296
1.421e+37
0.1
1.522e+37
0.1
2.942e+37
0.2
32
Bg
311
311
311
311
1.172e+37
0.1
1.977e+37
0.1
3.149e+37
0.2
33
Ag
324
324
324
324
2.902e+39
21.3
6.471e+38
4.8
3.549e+39
26.1
34
Bu
327
327
327
327
35
Bu
342
342
342
342
36
Au
346
346
346
346
37
Ag
348
348
348
348
8.192e+39
60.2
4.022e+38
3.0
8.594e+39
63.1
38
Bg
361
361
361
361
4.397e+36
0.0
7.343e+36
0.1
1.174e+37
0.1
39
Bu
372
373
372
372
40
Ag
374
374
374
374
5.307e+39
39.0
2.329e+38
1.7
5.540e+39
40.7
41
Au
387
387
387
387
42
Bu
389
389
389
389
43
Bg
389
389
389
403
5.171e+37
0.4
5.514e+37
0.4
1.068e+38
0.8
44
Bg
403
403
403
408
3.001e+37
0.2
5.053e+37
0.4
8.054e+37
0.6
45
Bu
410
413
410
413
46
Au
413
413
416
414
47
Bu
416
422
420
422
48
Au
422
448
430
444
49
Bg
448
463
448
448
1.607e+37
0.1
2.210e+37
0.2
3.817e+37
0.3
50
Ag
463
466
463
463
9.196e+38
6.8
1.935e+38
1.4
1.113e+39
8.2
51
Au
467
467
468
467
52
Bu
468
468
472
468
53
Bu
473
479
473
473
54
Bg
479
486
479
479
8.017e+37
0.6
1.102e+38
0.8
1.904e+38
1.4
55
Ag
486
494
486
486
1.353e+40
99.4
8.235e+37
0.6
1.361e+40
100.0
56
Au
517
517
519
517
57
Bg
519
519
529
519
2.438e+37
0.2
3.352e+37
0.2
5.789e+37
0.4
58
Au
530
530
536
530
59
Bu
536
536
542
571
60
Ag
581
581
581
581
5.185e+37
0.4
1.669e+37
0.1
6.854e+37
0.5
61
Ag
591
591
591
591
5.283e+37
0.4
1.965e+37
0.1
7.248e+37
0.5
62
Au
607
607
623
607
63
Bu
623
623
636
623
64
Bg
636
636
642
636
3.466e+37
0.3
4.187e+37
0.3
7.653e+37
0.6
65
Ag
642
642
649
642
2.454e+37
0.2
9.723e+36
0.1
3.426e+37
0.3
66
Bg
674
674
674
674
1.832e+38
1.3
2.519e+38
1.9
4.351e+38
3.2
67
Bu
698
698
698
703
68
Au
724
724
731
724
69
Bg
742
742
742
742
3.626e+36
0.0
3.952e+36
0.0
7.577e+36
0.1
70
Ag
746
746
746
746
2.742e+38
2.0
3.770e+38
2.8
6.512e+38
4.8
71
Au
753
753
758
753
72
Ag
771
771
771
771
7.936e+37
0.6
9.441e+37
0.7
1.738e+38
1.3
73
Bg
774
774
774
774
1.640e+38
1.2
2.255e+38
1.7
3.894e+38
2.9
74
Bu
776
782
776
776
75
Ag
784
784
784
784
1.184e+39
8.7
4.167e+38
3.1
1.601e+39
11.8
76
Au
787
787
787
787
77
Bu
1006
1011
1006
1006
78
Bg
1011
1027
1011
1011
1.582e+37
0.1
2.463e+37
0.2
4.046e+37
0.3
79
Bu
1028
1036
1028
1036
80
Bg
1036
1038
1036
1057
1.436e+37
0.1
1.812e+37
0.1
3.248e+37
0.2
81
Ag
1057
1057
1057
1059
4.476e+38
3.3
5.851e+38
4.3
1.033e+39
7.6
82
Au
1059
1059
1061
1059
83
Ag
1061
1061
1063
1061
5.893e+38
4.3
2.788e+38
2.0
8.681e+38
6.4
84
Bu
1063
1063
1064
1064
85
Bg
1064
1064
1074
1074
3.566e+37
0.3
5.174e+37
0.4
8.740e+37
0.6
86
Au
1074
1074
1081
1081
87
Bu
1081
1101
1101
1101
88
Au
1101
1131
1131
1102
89
Ag
1131
1145
1145
1131
3.247e+39
23.9
2.782e+38
2.0
3.525e+39
25.9
90
Ag
1145
1147
1147
1145
5.214e+36
0.0
2.192e+36
0.0
7.407e+36
0.1
91
Bg
1147
1151
1152
1147
1.358e+38
1.0
1.828e+38
1.3
3.186e+38
2.3
92
Bu
1152
1166
1162
1152
93
Au
1166
1188
1188
1166
94
Bg
1188
1194
1197
1188
7.829e+37
0.6
9.623e+37
0.7
1.745e+38
1.3
95
Bu
1197
1199
1199
1204
96
Au
1204
1204
1211
1274
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.