-    BERYL     -    Be3Al2Si6O18

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:  192  P6/mcc 
Lattice parameters (Å):  9.2080  9.2080  9.1880 
Angles (°):  90.0  90.0  120.0 

Symmetry (theoretical): 

Space group:  192  P6/mcc 
Lattice parameters (Å):  9.0906  9.0906  9.1144 
Angles (°):  90.0  90.0  120.0 

Cell contents: 

Number of atoms:  58 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Be:  0.5000  0.0000  0.2500 
Al:  0.3333  0.6667  0.2500 
Si:  0.3891  0.1156  0.0000 
O:  0.3118  0.2373  0.0000 
O:  0.5000  0.1450  0.1459 
Be:  0.5000  0.5000  0.2500 
Al:  0.6667  0.3333  0.2500 
Si:  0.2736  0.3891  0.0000 
O:  0.0745  0.3118  0.0000 
O:  0.3550  0.5000  0.1459 
Be:  0.0000  0.5000  0.7500 
Al:  0.6667  0.3333  0.7500 
Si:  0.1156  0.3891  0.5000 
O:  0.2373  0.3118  0.5000 
O:  0.1450  0.5000  0.6459 
Be:  0.0000  0.5000  0.2500 
Si:  0.8844  0.2736  0.0000 
O:  0.7627  0.0745  0.0000 
O:  0.8550  0.3550  0.1459 
Be:  0.5000  0.0000  0.7500 
Al:  0.3333  0.6667  0.7500 
Si:  0.7264  0.1156  0.5000 
O:  0.9255  0.2373  0.5000 
O:  0.6450  0.1450  0.6459 
Be:  0.5000  0.5000  0.7500 
Si:  0.3891  0.2736  0.5000 
O:  0.3118  0.0745  0.5000 
O:  0.5000  0.3550  0.6459 
Si:  0.6109  0.8844  0.0000 
O:  0.6882  0.7627  0.0000 
O:  0.5000  0.8550  0.1459 
Si:  0.6109  0.7264  0.5000 
O:  0.6882  0.9255  0.5000 
O:  0.5000  0.6450  0.6459 
Si:  0.2736  0.8844  0.5000 
O:  0.0745  0.7627  0.5000 
O:  0.3550  0.8550  0.6459 
Si:  0.1156  0.7264  0.0000 
O:  0.2373  0.9255  0.0000 
O:  0.1450  0.6450  0.1459 
Si:  0.7264  0.6109  0.0000 
O:  0.9255  0.6882  0.0000 
O:  0.6450  0.5000  0.1459 
Si:  0.8844  0.6109  0.5000 
O:  0.7627  0.6882  0.5000 
O:  0.8550  0.5000  0.6459 
O:  0.5000  0.8550  0.8541 
O:  0.6450  0.5000  0.8541 
O:  0.8550  0.5000  0.3541 
O:  0.1450  0.6450  0.8541 
O:  0.3550  0.8550  0.3541 
O:  0.5000  0.6450  0.3541 
O:  0.5000  0.1450  0.8541 
O:  0.5000  0.3550  0.3541 
O:  0.6450  0.1450  0.3541 
O:  0.8550  0.3550  0.8541 
O:  0.3550  0.5000  0.8541 
O:  0.1450  0.5000  0.3541 
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
B1g
128
128
128
128
5
E1g
139
139
139
139
6
E1g
139
139
139
139
7
E1g
142
142
142
142
3.546e+37
0.2
5.835e+37
0.4
9.381e+37
0.6
8
E1g
142
142
142
142
3.547e+37
0.2
3.917e+37
0.3
7.464e+37
0.5
9
E2g
142
142
142
142
1.280e+37
0.1
1.559e+37
0.1
2.839e+37
0.2
10
E2g
142
142
142
142
1.280e+37
0.1
1.160e+37
0.1
2.439e+37
0.2
11
E2u
144
144
144
144
12
E2u
144
144
144
144
13
B1u
164
164
164
164
14
E2g
181
181
181
181
1.869e+37
0.1
1.693e+37
0.1
3.562e+37
0.2
15
E2g
181
181
181
181
1.868e+37
0.1
2.277e+37
0.1
4.146e+37
0.3
16
E1u
184
184
184
184
17
E1u
184
184
184
184
18
E1g
184
184
184
184
19
E1g
184
184
184
184
20
B2u
188
188
188
188
21
E1g
191
191
191
191
22
E1g
191
191
191
191
23
A2u
205
205
205
208
24
B1u
214
214
214
214
25
B1g
216
216
216
216
26
A1u
219
219
219
219
27
B2g
219
219
219
219
28
E2u
224
224
224
224
29
E2u
224
224
224
224
30
A2g
225
225
225
225
31
E1u
253
253
253
253
32
E1u
253
255
255
253
33
E1g
255
255
255
255
6.244e+36
0.0
6.896e+36
0.0
1.314e+37
0.1
34
E1g
255
256
256
255
6.245e+36
0.0
1.028e+37
0.1
1.652e+37
0.1
35
E2u
257
257
257
257
36
E2u
257
257
257
257
37
A1g
264
264
264
264
1.994e+36
0.0
2.492e+35
0.0
2.243e+36
0.0
38
B2g
273
273
273
273
39
E2g
281
281
281
281
1.440e+37
0.1
1.755e+37
0.1
3.194e+37
0.2
40
E2g
281
281
281
281
1.440e+37
0.1
1.305e+37
0.1
2.745e+37
0.2
41
A2g
290
290
290
290
42
B2u
293
293
293
293
43
E1g
294
294
294
294
4.145e+37
0.3
4.577e+37
0.3
8.721e+37
0.6
44
E1g
294
294
294
294
4.143e+37
0.3
6.817e+37
0.4
1.096e+38
0.7
45
B1g
297
297
297
297
46
B1u
303
303
303
303
47
E1u
304
304
304
304
48
E1u
304
304
304
304
49
E2g
310
310
310
310
4.072e+37
0.3
3.690e+37
0.2
7.763e+37
0.5
50
E2g
310
310
310
310
4.072e+37
0.3
4.963e+37
0.3
9.035e+37
0.6
51
A1g
317
317
317
317
1.608e+39
10.4
1.836e+37
0.1
1.626e+39
10.5
52
A1u
317
317
317
317
53
A2g
333
333
333
333
54
E1u
339
339
339
339
55
E1u
339
340
340
339
56
E2u
342
342
342
342
57
E2u
342
342
342
342
58
E2g
351
351
351
351
1.514e+37
0.1
1.845e+37
0.1
3.360e+37
0.2
59
E2g
351
351
351
351
1.514e+37
0.1
1.372e+37
0.1
2.886e+37
0.2
60
A2u
363
363
363
371
61
E1u
371
371
371
371
62
E1u
371
374
374
379
63
E1g
380
380
380
380
1.247e+37
0.1
2.052e+37
0.1
3.298e+37
0.2
64
E1g
380
380
380
380
1.249e+37
0.1
1.379e+37
0.1
2.628e+37
0.2
65
E1u
382
382
382
382
66
E1u
382
382
382
382
67
A1g
383
383
383
383
1.247e+39
8.1
9.171e+38
5.9
2.164e+39
14.0
68
A2g
393
393
393
393
69
B2g
414
414
414
414
70
E2g
416
416
416
416
7.962e+37
0.5
9.704e+37
0.6
1.767e+38
1.1
71
E2g
416
416
416
416
7.962e+37
0.5
7.215e+37
0.5
1.518e+38
1.0
72
A2u
419
419
419
421
73
E2u
421
421
421
421
74
E2u
421
421
421
427
75
B2u
427
427
427
435
76
B1g
435
435
435
436
77
E2g
436
436
436
436
1.729e+38
1.1
1.567e+38
1.0
3.295e+38
2.1
78
E2g
436
436
436
445
1.729e+38
1.1
2.107e+38
1.4
3.836e+38
2.5
79
E1g
445
445
445
445
2.534e+38
1.6
2.799e+38
1.8
5.334e+38
3.4
80
E1g
445
445
445
449
2.535e+38
1.6
4.171e+38
2.7
6.706e+38
4.3
81
B2u
449
449
449
452
82
E1g
452
452
452
452
3.520e+36
0.0
5.792e+36
0.0
9.312e+36
0.1
83
E1g
452
452
452
464
3.518e+36
0.0
3.885e+36
0.0
7.404e+36
0.0
84
B1u
464
464
464
466
85
E1u
477
477
477
477
86
E1u
477
486
486
477
87
B2g
486
494
494
486
88
B1g
504
504
504
504
89
E1u
506
506
506
506
90
E1u
506
506
506
506
91
E2u
506
506
506
506
92
E2u
506
509
509
506
93
B1u
509
519
519
509
94
A2g
519
526
526
519
95
E1g
526
526
526
526
5.766e+38
3.7
9.488e+38
6.1
1.525e+39
9.9
96
E1g
526
534
534
526
5.767e+38
3.7
6.368e+38
4.1
1.214e+39
7.8
97
A2u
534
538
538
538
98
E2u
538
538
538
538
99
E2u
538
556
556
538
100
E2g
556
556
556
556
1.107e+37
0.1
1.003e+37
0.1
2.110e+37
0.1
101
E2g
556
557
557
556
1.107e+37
0.1
1.349e+37
0.1
2.457e+37
0.2
102
A1u
557
559
559
557
103
A2g
577
577
577
577
104
E2g
581
581
581
581
1.664e+38
1.1
2.029e+38
1.3
3.693e+38
2.4
105
E2g
581
581
581
581
1.664e+38
1.1
1.508e+38
1.0
3.173e+38
2.0
106
E1u
586
586
586
586
107
E1u
586
589
589
586
108
A1u
589
598
598
589
109
E2u
602
602
602
602
110
E2u
602
602
602
602
111
A1g
616
616
616
616
4.242e+38
2.7
3.767e+37
0.2
4.618e+38
3.0
112
B1u
640
640
640
640
113
E1u
648
648
648
648
114
E1u
648
651
651
648
115
B1g
654
654
654
654
116
E1g
671
671
671
671
2.417e+37
0.2
2.669e+37
0.2
5.086e+37
0.3
117
E1g
671
671
671
671
2.415e+37
0.2
3.974e+37
0.3
6.389e+37
0.4
118
A1g
675
675
675
675
1.123e+40
72.6
1.571e+38
1.0
1.139e+40
73.6
119
E1u
678
678
678
678
120
E1u
678
678
678
678
121
E2g
678
678
678
678
5.217e+37
0.3
4.728e+37
0.3
9.944e+37
0.6
122
E2g
678
694
694
678
5.217e+37
0.3
6.358e+37
0.4
1.158e+38
0.7
123
E2u
694
694
694
694
124
E2u
694
702
702
694
125
A2u
738
738
738
740
126
E2g
740
740
740
740
7.831e+36
0.1
9.544e+36
0.1
1.738e+37
0.1
127
E2g
740
740
740
741
7.832e+36
0.1
7.098e+36
0.0
1.493e+37
0.1
128
B2u
741
741
741
765
129
E2g
765
765
765
765
6.567e+37
0.4
8.004e+37
0.5
1.457e+38
0.9
130
E2g
765
765
765
769
6.567e+37
0.4
5.951e+37
0.4
1.252e+38
0.8
131
E1g
769
769
769
769
8.001e+37
0.5
1.317e+38
0.9
2.117e+38
1.4
132
E1g
769
769
769
774
8.004e+37
0.5
8.839e+37
0.6
1.684e+38
1.1
133
B2g
783
783
783
783
134
B1u
793
793
793
793
135
E1u
803
803
803
803
136
E1u
803
807
807
803
137
A2g
807
833
833
807
138
B1u
873
873
873
873
139
B2u
874
874
874
874
140
E2g
907
907
907
907
3.737e+37
0.2
4.555e+37
0.3
8.292e+37
0.5
141
E2g
907
907
907
907
3.737e+37
0.2
3.387e+37
0.2
7.123e+37
0.5
142
B1g
913
913
913
913
143
E2u
913
913
913
913
144
E2u
913
913
913
913
145
A2u
915
915
915
917
146
E1g
917
917
917
917
2.443e+37
0.2
2.698e+37
0.2
5.142e+37
0.3
147
E1g
917
917
917
954
2.444e+37
0.2
4.021e+37
0.3
6.465e+37
0.4
148
E1u
954
954
954
954
149
E1u
954
995
995
997
150
E2g
997
997
997
997
1.284e+38
0.8
1.164e+38
0.8
2.448e+38
1.6
151
E2g
997
997
997
1002
1.284e+38
0.8
1.565e+38
1.0
2.849e+38
1.8
152
B2u
1002
1002
1002
1013
153
A2g
1013
1013
1013
1014
154
E1u
1014
1014
1014
1014
155
E1u
1014
1015
1015
1015
156
E1g
1015
1015
1015
1015
7.233e+38
4.7
1.190e+39
7.7
1.914e+39
12.4
157
E1g
1015
1026
1026
1047
7.234e+38
4.7
7.989e+38
5.2
1.522e+39
9.8
158
E2u
1047
1047
1047
1047
159
E2u
1047
1047
1047
1059
160
A1g
1059
1059
1059
1072
1.367e+40
88.3
1.804e+39
11.7
1.548e+40
100.0
161
B2g
1072
1072
1072
1097
162
A1u
1127
1127
1127
1127
163
A1g
1151
1151
1151
1151
164
A2g
1151
1151
1151
1151
3.383e+37
0.2
6.613e+36
0.0
4.044e+37
0.3
165
E1u
1193
1193
1193
1193
166
E1u
1193
1193
1193
1193
167
E1u
1201
1201
1201
1201
168
E1u
1201
1224
1224
1201
169
B1u
1224
1229
1229
1224
170
E2g
1229
1229
1229
1229
1.055e+37
0.1
1.285e+37
0.1
2.340e+37
0.2
171
E2g
1229
1247
1247
1229
1.055e+37
0.1
9.560e+36
0.1
2.011e+37
0.1
172
E2g
1247
1247
1247
1247
1.381e+38
0.9
1.252e+38
0.8
2.633e+38
1.7
173
E2g
1247
1252
1252
1247
1.381e+38
0.9
1.684e+38
1.1
3.065e+38
2.0
174
B2u
1252
1294
1294
1252
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.