-    DANBURITE     -    CaB2SiO4

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:  62  Pnam 
Lattice parameters (Å):  4.2530  4.6340  4.0862 
Angles (°):  90  90  90 

Symmetry (theoretical): 

Space group:  62  Pnam 
Lattice parameters (Å):  7.7398  8.8312  7.9510 
Angles (°):  90  90  90 

Cell contents: 

Number of atoms:  52 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Ca:  0.0000  0.4605  0.1383 
B:  0.2500  0.2596  0.4268 
Si:  0.4146  0.0668  0.1891 
O:  0.0629  0.2377  0.0864 
O:  0.0486  0.1304  0.3498 
O:  0.9832  0.4276  0.3596 
O:  0.0730  0.5153  0.6801 
O:  0.2500  0.1930  0.4040 
Ca:  0.2500  0.9605  0.3617 
B:  0.7500  0.7596  0.0732 
Si:  0.5854  0.5668  0.3109 
O:  0.9371  0.7377  0.4136 
O:  0.9514  0.6304  0.1502 
O:  0.0168  0.9276  0.1404 
O:  0.9270  0.0153  0.8199 
O:  0.7500  0.6930  0.0960 
Ca:  0.7500  0.5395  0.8617 
B:  0.7500  0.7404  0.5732 
Si:  0.9146  0.9332  0.8109 
O:  0.5629  0.7623  0.9136 
O:  0.5486  0.8696  0.6502 
O:  0.4832  0.5724  0.6404 
O:  0.5730  0.4847  0.3199 
O:  0.7500  0.8070  0.5960 
Ca:  0.7500  0.0395  0.6383 
B:  0.2500  0.2404  0.9268 
Si:  0.0854  0.4332  0.6891 
O:  0.4371  0.2623  0.5864 
O:  0.4514  0.3696  0.8498 
O:  0.5168  0.0724  0.8596 
O:  0.4270  0.9847  0.1801 
O:  0.2500  0.3070  0.9040 
B:  0.2500  0.7404  0.5732 
Si:  0.5854  0.9332  0.8109 
O:  0.9371  0.7623  0.9136 
O:  0.9514  0.8696  0.6502 
O:  0.0168  0.5724  0.6404 
B:  0.9270  0.2404  0.9268 
Si:  0.4146  0.4332  0.6891 
O:  0.0629  0.2623  0.5864 
O:  0.0486  0.3696  0.8498 
O:  0.9832  0.0724  0.8596 
B:  0.0730  0.2596  0.4268 
Si:  0.0854  0.0668  0.1891 
O:  0.4371  0.2377  0.0864 
O:  0.4514  0.1304  0.3498 
O:  0.5168  0.4276  0.3596 
B:  0.4270  0.7596  0.0732 
Si:  0.9146  0.5668  0.3109 
O:  0.5629  0.7377  0.4136 
O:  0.5486  0.6304  0.1502 
O:  0.4832  0.9276  0.1404 
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
Au
86
86
86
86
5
A1g
114
114
114
114
2.460e+38
0.8
1.293e+38
0.4
3.753e+38
1.3
6
B2u
129
129
129
129
7
B1g
129
129
130
129
2.642e+38
0.9
3.632e+38
1.2
6.274e+38
2.1
8
B1u
137
137
137
137
9
A1g
139
139
139
139
3.390e+38
1.1
1.319e+38
0.4
4.709e+38
1.6
10
B2g
141
141
141
141
1.222e+38
0.4
1.680e+38
0.6
2.901e+38
1.0
11
B3g
143
143
143
143
3.495e+36
0.0
4.805e+36
0.0
8.299e+36
0.0
12
B3u
144
145
144
144
13
Au
155
155
155
155
14
B1g
163
163
163
163
1.479e+39
5.0
2.033e+39
6.9
3.511e+39
11.9
15
B2u
166
166
168
166
16
B3u
175
175
175
175
17
A1g
181
181
181
181
4.063e+38
1.4
6.259e+36
0.0
4.125e+38
1.4
18
B1g
207
207
207
207
1.429e+38
0.5
1.965e+38
0.7
3.394e+38
1.1
19
B2g
208
208
208
208
3.544e+38
1.2
4.873e+38
1.6
8.416e+38
2.8
20
B3g
209
209
209
209
21
A1g
210
210
210
210
4.198e+38
1.4
4.397e+36
0.0
4.242e+38
1.4
22
B1u
222
222
222
222
23
B2u
222
222
234
224
24
A1g
235
235
235
235
3.375e+39
11.4
2.216e+38
0.7
3.597e+39
12.2
25
Au
244
244
244
244
26
B2u
244
244
244
244
3.339e+38
1.1
4.591e+38
1.6
7.930e+38
2.7
27
B2g
244
244
245
244
1.568e+39
5.3
2.157e+39
7.3
3.725e+39
12.6
28
B3u
245
250
246
245
29
B1g
250
255
250
250
30
B3g
257
257
257
257
1.454e+39
4.9
1.999e+39
6.8
3.454e+39
11.7
31
B1g
258
258
258
258
1.113e+39
3.8
1.530e+39
5.2
2.643e+39
8.9
32
B2g
262
262
262
262
2.482e+38
0.8
3.412e+38
1.2
5.894e+38
2.0
33
B3g
267
267
267
267
6.542e+37
0.2
8.995e+37
0.3
1.554e+38
0.5
34
B3u
273
275
273
273
35
B3g
275
278
275
275
1.745e+38
0.6
2.399e+38
0.8
4.144e+38
1.4
36
B1u
278
279
278
284
37
A1g
297
297
297
297
1.703e+39
5.8
1.200e+39
4.1
2.903e+39
9.8
38
B2u
299
299
302
299
39
Au
314
314
314
314
40
B1g
316
316
316
316
1.092e+38
0.4
1.502e+38
0.5
2.594e+38
0.9
41
B3u
321
321
321
321
42
Ag
321
326
321
321
5.541e+39
18.7
7.476e+37
0.3
5.616e+39
19.0
43
B2u
336
336
336
336
44
B1g
340
340
340
340
1.081e+38
0.4
1.487e+38
0.5
2.568e+38
0.9
45
B3g
346
346
346
346
2.090e+38
0.7
2.873e+38
1.0
4.963e+38
1.7
46
B3u
351
351
351
351
47
B3u
358
360
358
358
48
B2g
360
361
360
360
4.378e+38
1.5
6.019e+38
2.0
1.040e+39
3.5
49
B1u
361
361
361
361
50
Au
363
363
363
363
51
A1g
370
370
370
370
8.584e+39
29.0
1.005e+38
0.3
8.685e+39
29.4
52
B1g
371
371
371
371
3.175e+38
1.1
4.365e+38
1.5
7.540e+38
2.5
53
Au
372
372
372
372
54
B1u
375
375
375
375
55
B2u
375
375
376
379
56
B2g
379
379
379
384
1.167e+38
0.4
1.604e+38
0.5
2.771e+38
0.9
57
B1u
386
386
386
398
58
A1g
404
404
404
404
4.824e+38
1.6
3.203e+38
1.1
8.027e+38
2.7
59
B2u
412
412
423
412
60
B3u
423
424
428
423
61
Au
428
428
430
428
62
B1g
430
430
430
430
7.620e+36
0.0
1.048e+37
0.0
1.810e+37
0.1
63
Au
430
430
433
430
64
B1u
433
433
434
434
65
B3g
434
434
443
443
9.636e+35
0.0
1.325e+36
0.0
2.289e+36
0.0
66
B2g
443
443
458
443
3.162e+38
1.1
4.347e+38
1.5
7.509e+38
2.5
67
A1g
458
458
459
458
9.564e+39
32.3
5.445e+37
0.2
9.619e+39
32.5
68
B2u
459
459
460
459
69
B1g
461
461
461
461
6.093e+38
2.1
8.378e+38
2.8
1.447e+39
4.9
70
B3g
465
465
465
465
1.700e+38
0.6
2.337e+38
0.8
4.037e+38
1.4
71
B3u
473
475
473
473
72
B2g
497
497
497
497
73
B3u
507
509
507
507
74
B1g
509
516
509
509
6.961e+38
2.4
9.572e+38
3.2
1.653e+39
5.6
75
B2u
518
518
522
518
76
A1g
522
522
530
522
1.666e+40
56.3
4.349e+38
1.5
1.709e+40
57.8
77
B3u
531
534
531
531
78
B2u
537
537
539
537
79
B2g
559
559
559
559
4.690e+38
1.6
6.449e+38
2.2
1.114e+39
3.8
80
Au
564
564
564
564
81
A1g
569
569
569
569
2.944e+40
99.5
1.358e+38
0.5
2.958e+40
100.0
82
B1g
577
577
577
577
5.084e+37
0.2
6.991e+37
0.2
1.207e+38
0.4
83
B1u
581
581
581
590
84
B1g
599
599
599
599
9.213e+36
0.0
1.267e+37
0.0
2.188e+37
0.1
85
A1g
603
603
603
603
1.181e+40
39.9
1.886e+38
0.6
1.200e+40
40.6
86
B2g
603
603
603
603
1.325e+37
0.0
1.822e+37
0.1
3.147e+37
0.1
87
B3g
604
604
604
604
1.255e+38
0.4
1.726e+38
0.6
2.981e+38
1.0
88
Au
604
604
604
604
89
B3g
613
613
613
613
8.994e+37
0.3
1.237e+38
0.4
2.136e+38
0.7
90
B3u
634
643
634
634
91
B2u
652
652
656
652
92
B1u
656
656
660
660
93
B3u
660
665
661
660
94
B1g
689
689
689
689
95
A1g
699
699
699
699
3.511e+39
11.9
2.420e+38
0.8
3.753e+39
12.7
96
B2u
708
708
710
708
97
B2u
726
726
732
726
98
B1g
732
732
735
732
4.528e+36
0.0
6.226e+36
0.0
1.075e+37
0.0
99
B2g
736
736
736
736
1.350e+38
0.5
1.856e+38
0.6
3.207e+38
1.1
100
B3u
757
763
757
757
101
A1g
763
765
763
763
4.995e+38
1.7
8.749e+37
0.3
5.870e+38
2.0
102
B3g
779
779
779
779
9.646e+36
0.0
1.326e+37
0.0
2.291e+37
0.1
103
Au
790
790
790
790
104
B1u
793
793
793
806
105
Au
833
833
833
833
106
B2g
850
850
850
850
6.153e+38
2.1
8.460e+38
2.9
1.461e+39
4.9
107
B1u
852
852
852
855
108
B3g
859
859
859
859
2.178e+38
0.7
2.995e+38
1.0
5.173e+38
1.7
109
A1g
873
873
873
873
7.654e+38
2.6
4.111e+38
1.4
1.176e+39
4.0
110
B3u
877
878
877
877
111
B1u
878
880
878
880
112
B2u
880
892
892
880
113
B1g
892
896
912
892
3.054e+37
0.1
4.199e+37
0.1
7.253e+37
0.2
114
Au
921
921
921
921
115
B2u
947
947
951
947
116
Au
951
951
953
951
117
B2g
953
953
954
953
2.819e+38
1.0
3.876e+38
1.3
6.695e+38
2.3
118
B3u
954
956
961
954
119
B3g
961
961
962
961
120
A1g
972
972
972
972
3.529e+39
11.9
2.700e+38
0.9
3.799e+39
12.8
121
B3g
972
972
972
972
2.761e+37
0.1
3.797e+37
0.1
6.558e+37
0.2
122
B2g
984
984
984
984
5.103e+36
0.0
7.017e+36
0.0
1.212e+37
0.0
123
B1u
986
986
986
986
124
B3u
992
995
992
992
125
Au
995
1006
995
995
126
A1g
1006
1014
1006
1006
1.802e+39
6.1
5.587e+36
0.0
1.808e+39
6.1
127
B1u
1014
1016
1014
1016
128
A1g
1016
1018
1016
1018
1.600e+39
5.4
1.559e+38
0.5
1.756e+39
5.9
129
B3g
1018
1021
1018
1021
7.872e+37
0.3
1.082e+38
0.4
1.870e+38
0.6
130
B1g
1021
1024
1021
1024
1.372e+38
0.5
1.886e+38
0.6
3.258e+38
1.1
131
B2g
1024
1028
1024
1028
1.492e+39
5.0
2.051e+39
6.9
3.543e+39
12.0
132
B1g
1028
1030
1028
1030
6.837e+38
2.3
9.401e+38
3.2
1.624e+39
5.5
133
B3g
1030
1033
1030
1036
4.143e+36
0.0
5.696e+36
0.0
9.839e+36
0.0
134
B2u
1036
1036
1037
1038
135
B3u
1044
1045
1044
1044
136
B1u
1045
1057
1045
1057
137
B2u
1057
1066
1066
1066
138
Au
1066
1068
1071
1071
139
Ag
1071
1071
1071
1071
4.434e+37
0.1
4.847e+37
0.2
9.280e+37
0.3
140
B2g
1071
1071
1074
1074
4.358e+38
1.5
5.986e+38
2.0
1.034e+39
3.5
141
B1g
1074
1074
1091
1091
3.523e+38
1.2
4.844e+38
1.6
8.367e+38
2.8
142
B1g
1091
1091
1101
1104
8.178e+38
2.8
1.124e+39
3.8
1.942e+39
6.6
143
B3g
1104
1104
1104
1113
1.450e+38
0.5
1.993e+38
0.7
3.443e+38
1.2
144
B2u
1116
1116
1138
1116
145
B1u
1138
1138
1152
1152
146
B2g
1152
1152
1153
1153
1.450e+38
0.5
1.993e+38
0.7
3.443e+38
1.2
147
A1g
1153
1153
1158
1158
7.526e+39
25.4
5.496e+37
0.2
7.581e+39
25.6
148
B3u
1158
1176
1176
1167
149
Au
1176
1182
1181
1176
150
Au
1182
1185
1182
1182
151
B2g
1185
1199
1185
1185
8.531e+37
0.3
1.173e+38
0.4
2.026e+38
0.7
152
B1u
1199
1213
1199
1213
153
B3g
1213
1216
1213
1216
7.359e+35
0.0
1.012e+36
0.0
1.748e+36
0.0
154
B2u
1216
1217
1220
1220
155
B3u
1220
1235
1235
1235
156
B1g
1235
1272
1250
1249
1.633e+38
0.6
2.246e+38
0.8
3.879e+38
1.3
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.