-    ANDALUSITE     -    Al2SiO5

Theoretical atomic positions and lattice parameters at experimental volum from RRUFF entry #RO50258 

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:  58  Pnnm 
Lattice parameters (Å):  7.7931  7.8963  5.5549 
Angles (°):  90.0  90.0  90.0 

Symmetry (theoretical): 

Space group:  58  Pnnm 
Lattice parameters (Å):  7.8276  7.8980  5.5308 
Angles (°):  90.0  90.0  90.0 

Cell contents: 

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

Atomic positions (theoretical):

Al:  0.0000  0.0000  0.2419 
Al:  0.3716  0.1395  0.5000 
Si:  0.2449  0.2541  0.0000 
O:  0.4277  0.3626  0.5000 
O:  0.4210  0.3674  0.0000 
O:  0.1019  0.4013  0.0000 
O:  0.2319  0.1368  0.2406 
Al:  0.6284  0.8605  0.5000 
Si:  0.7551  0.7459  0.0000 
O:  0.5723  0.6374  0.5000 
O:  0.5790  0.6326  0.0000 
O:  0.8981  0.5987  0.0000 
O:  0.7681  0.8632  0.2406 
Al:  0.5000  0.5000  0.2581 
Al:  0.1284  0.6395  0.0000 
Si:  0.2551  0.7541  0.5000 
O:  0.0723  0.8626  0.0000 
O:  0.0790  0.8674  0.5000 
O:  0.3981  0.9013  0.5000 
O:  0.2681  0.6368  0.2594 
Al:  0.8716  0.3605  0.0000 
Si:  0.7449  0.2459  0.5000 
O:  0.9277  0.1374  0.0000 
O:  0.9210  0.1326  0.5000 
O:  0.6019  0.0987  0.5000 
O:  0.7319  0.3632  0.2594 
Al:  0.0000  0.0000  0.7581 
O:  0.7681  0.8632  0.7594 
O:  0.2319  0.1368  0.7594 
Al:  0.5000  0.5000  0.7419 
O:  0.7319  0.3632  0.7406 
O:  0.2681  0.6368  0.7406 
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
B2g
94
94
94
94
7.753e+37
0.4
1.066e+38
0.5
1.841e+38
0.9
5
B3g
110
110
110
110
6
B3g
122
122
122
122
2.252e+36
0.0
3.096e+36
0.0
5.347e+36
0.0
7
B2u
156
156
157
156
8
B3u
157
166
165
157
9
B1u
166
182
166
166
10
B2g
184
184
184
184
2.704e+37
0.1
3.719e+37
0.2
6.423e+37
0.3
11
B3g
197
197
197
197
6.245e+37
0.3
8.586e+37
0.4
1.483e+38
0.7
12
Au
207
207
207
207
13
Au
214
214
214
214
14
B2u
226
226
226
226
15
A1g
234
234
234
234
1.951e+38
1.0
1.425e+38
0.7
3.377e+38
1.7
16
B2g
240
240
240
240
9.983e+36
0.1
1.373e+37
0.1
2.371e+37
0.1
17
B3u
241
241
241
241
18
B3u
264
273
264
264
19
B1g
273
276
273
273
1.111e+38
0.6
1.528e+38
0.8
2.639e+38
1.3
20
B1u
276
282
276
276
21
A1g
282
283
282
282
1.377e+40
69.3
8.558e+37
0.4
1.385e+40
69.7
22
Au
283
292
283
283
23
B2g
292
293
292
292
1.184e+37
0.1
1.628e+37
0.1
2.812e+37
0.1
24
B2u
293
294
294
293
25
B1g
294
300
301
294
8.563e+37
0.4
1.177e+38
0.6
2.034e+38
1.0
26
A1g
306
306
306
306
3.676e+39
18.5
6.622e+37
0.3
3.742e+39
18.8
27
B3g
318
318
318
318
2.645e+38
1.3
3.637e+38
1.8
6.282e+38
3.2
28
B1g
320
320
320
320
4.969e+38
2.5
6.833e+38
3.4
1.180e+39
5.9
29
B2u
332
332
338
332
30
B3u
338
339
339
338
31
Au
339
340
342
339
32
B1u
342
342
344
343
33
A1g
344
344
344
344
5.266e+39
26.5
1.223e+38
0.6
5.388e+39
27.1
34
B1g
347
347
347
347
35
B3g
358
358
358
358
1.890e+37
0.1
2.599e+37
0.1
4.489e+37
0.2
36
A1g
364
364
364
364
1.724e+38
0.9
5.436e+37
0.3
2.267e+38
1.1
37
B3u
367
373
367
367
38
B2g
380
380
380
380
1.423e+38
0.7
1.957e+38
1.0
3.379e+38
1.7
39
B1g
383
383
383
383
1.226e+37
0.1
1.686e+37
0.1
2.913e+37
0.1
40
B2u
390
390
390
390
41
B2g
391
391
391
391
1.714e+37
0.1
2.357e+37
0.1
4.071e+37
0.2
42
B3g
396
396
396
396
8.182e+38
4.1
1.125e+39
5.7
1.943e+39
9.8
43
B2u
402
402
417
402
44
B3u
417
434
434
417
45
Au
434
439
439
434
46
A1g
439
442
442
439
4.668e+38
2.3
3.489e+38
1.8
8.157e+38
4.1
47
B1u
442
457
455
449
48
B2g
457
461
457
457
3.879e+38
2.0
5.334e+38
2.7
9.213e+38
4.6
49
B1g
461
469
461
461
4.803e+37
0.2
6.604e+37
0.3
1.141e+38
0.6
50
B3g
469
489
469
469
8.716e+37
0.4
1.199e+38
0.6
2.070e+38
1.0
51
B3u
494
500
494
494
52
B2u
500
521
506
500
53
A1g
522
522
522
522
1.879e+39
9.5
8.964e+37
0.5
1.968e+39
9.9
54
B3u
525
526
525
525
55
Au
526
528
526
526
56
B1g
528
533
528
528
2.262e+38
1.1
3.110e+38
1.6
5.371e+38
2.7
57
B2u
534
534
534
534
58
A1g
549
549
549
549
2.786e+38
1.4
1.243e+38
0.6
4.028e+38
2.0
59
B1u
550
550
550
561
60
Au
561
561
561
572
61
B1g
572
572
572
573
1.329e+38
0.7
1.827e+38
0.9
3.156e+38
1.6
62
B3u
573
573
573
573
63
B3g
573
573
573
574
5.448e+37
0.3
7.491e+37
0.4
1.294e+38
0.7
64
B1u
574
574
574
586
65
B2g
586
586
586
597
66
B2u
597
597
601
601
67
A1g
601
601
619
619
7.742e+37
0.4
4.956e+37
0.2
1.270e+38
0.6
68
B2g
619
619
625
625
2.517e+37
0.1
3.461e+37
0.2
5.978e+37
0.3
69
B1g
625
625
627
630
2.100e+37
0.1
2.888e+37
0.1
4.988e+37
0.3
70
B2u
630
630
637
634
71
B1u
637
637
639
639
72
B3g
639
639
667
667
3.137e+38
1.6
4.313e+38
2.2
7.450e+38
3.8
73
Au
667
667
689
679
74
A1g
689
689
690
689
1.058e+39
5.3
7.007e+37
0.4
1.128e+39
5.7
75
B1g
690
690
696
690
2.172e+38
1.1
2.987e+38
1.5
5.159e+38
2.6
76
B3u
696
714
716
696
77
B3u
736
742
736
736
78
B2u
760
760
761
760
79
A1g
792
792
792
792
1.781e+38
0.9
1.298e+38
0.7
3.079e+38
1.5
80
B1g
794
794
794
794
1.282e+37
0.1
1.763e+37
0.1
3.046e+37
0.2
81
B3u
816
830
816
816
82
B2u
830
882
831
830
83
A1g
882
882
882
882
1.981e+40
99.8
4.932e+37
0.2
1.986e+40
100.0
84
B2u
883
883
883
883
85
B3u
889
898
889
889
86
B1u
898
899
898
899
87
B3g
899
908
899
908
2.203e+39
11.1
3.029e+39
15.2
5.231e+39
26.3
88
Au
908
908
908
908
89
B2g
908
910
908
910
1.641e+38
0.8
2.257e+38
1.1
3.898e+38
2.0
90
B1g
910
912
910
912
3.087e+38
1.6
4.245e+38
2.1
7.333e+38
3.7
91
A1g
912
925
912
929
2.205e+39
11.1
9.370e+38
4.7
3.142e+39
15.8
92
B2u
929
929
938
938
93
B3u
938
980
980
980
94
B1g
980
981
1033
1033
1.475e+39
7.4
2.028e+39
10.2
3.502e+39
17.6
95
A1g
1033
1033
1047
1033
3.844e+39
19.4
2.932e+38
1.5
4.138e+39
20.8
96
B1g
1077
1077
1077
1077
7.011e+38
3.5
9.641e+38
4.9
1.665e+39
8.4
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.