-    HAMBERGITE     -    Be2BO3OH

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:  61  Pbca 
Lattice parameters (Å):  9.7760  12.1940  4.4300 
Angles (°):  90  90  90 

Symmetry (theoretical): 

Space group:  61  Pbca 
Lattice parameters (Å):  9.5376  11.7720  4.3449 
Angles (°):  90  90  90 

Cell contents: 

Number of atoms:  64 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Be:  0.9958  0.1889  0.2607 
Be:  0.2330  0.0687  0.2787 
B:  0.1017  0.1049  0.7746 
H:  0.8099  0.2288  0.0275 
O:  0.0318  0.1873  0.6175 
O:  0.0943  0.1005  0.0870 
O:  0.1869  0.0325  0.6180 
O:  0.3310  0.1790  0.2930 
Be:  0.5042  0.8111  0.7607 
Be:  0.2670  0.9313  0.7787 
B:  0.3983  0.8951  0.2746 
H:  0.6901  0.7712  0.5275 
O:  0.4682  0.8127  0.1175 
O:  0.4057  0.8995  0.5870 
O:  0.3131  0.9675  0.1180 
O:  0.1690  0.8210  0.7930 
Be:  0.0042  0.6889  0.2393 
Be:  0.7670  0.5687  0.2213 
B:  0.8983  0.6049  0.7254 
H:  0.1901  0.7288  0.4725 
O:  0.9682  0.6873  0.8825 
O:  0.9057  0.6005  0.4130 
O:  0.8131  0.5325  0.8820 
O:  0.6690  0.6790  0.2070 
Be:  0.4958  0.3111  0.7393 
Be:  0.7330  0.4313  0.7213 
B:  0.6017  0.3951  0.2254 
H:  0.3099  0.2712  0.9725 
O:  0.5318  0.3127  0.3825 
O:  0.5943  0.3995  0.9130 
O:  0.6869  0.4675  0.3820 
O:  0.8310  0.3210  0.7070 
Be:  0.0042  0.8111  0.7393 
Be:  0.7670  0.9313  0.7213 
B:  0.8983  0.8951  0.2254 
H:  0.1901  0.7712  0.9725 
O:  0.9682  0.8127  0.3825 
O:  0.9057  0.8995  0.9130 
O:  0.8131  0.9675  0.3820 
O:  0.6690  0.8210  0.7070 
Be:  0.4958  0.1889  0.2393 
Be:  0.7330  0.0687  0.2213 
B:  0.6017  0.1049  0.7254 
H:  0.3099  0.2288  0.4725 
O:  0.5318  0.1873  0.8825 
O:  0.5943  0.1005  0.4130 
O:  0.6869  0.0325  0.8820 
O:  0.8310  0.1790  0.2070 
Be:  0.9958  0.3111  0.7607 
Be:  0.2330  0.4313  0.7787 
B:  0.1017  0.3951  0.2746 
H:  0.8099  0.2712  0.5275 
O:  0.0318  0.3127  0.1175 
O:  0.0943  0.3995  0.5870 
O:  0.1869  0.4675  0.1180 
O:  0.3310  0.3210  0.7930 
Be:  0.5042  0.6889  0.2607 
Be:  0.2670  0.5687  0.2787 
B:  0.3983  0.6049  0.7746 
H:  0.6901  0.7288  0.0275 
O:  0.4682  0.6873  0.6175 
O:  0.4057  0.6005  0.0870 
O:  0.3131  0.5325  0.6180 
O:  0.1690  0.6790  0.2930 
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
Ag
91
91
91
91
1.523e+38
0.1
4.738e+37
0.0
1.997e+38
0.2
5
B3g
105
105
105
105
9.870e+37
0.1
1.357e+38
0.1
2.344e+38
0.2
6
B2g
120
120
120
120
1.515e+38
0.1
2.083e+38
0.2
3.597e+38
0.3
7
B1g
135
135
135
135
1.672e+39
1.5
2.299e+39
2.0
3.972e+39
3.5
8
B3g
141
141
141
141
2.983e+38
0.3
4.102e+38
0.4
7.086e+38
0.6
9
B2g
158
158
158
158
1.733e+38
0.2
2.384e+38
0.2
4.117e+38
0.4
10
B3u
166
167
166
166
11
Ag
167
167
167
167
1.752e+40
15.5
1.695e+38
0.2
1.769e+40
15.7
12
B2u
167
167
167
167
13
Au
170
170
170
170
14
B1u
180
180
180
180
15
B2u
183
183
183
183
16
Au
185
185
185
185
17
Ag
186
186
186
186
8.066e+37
0.1
4.467e+37
0.0
1.253e+38
0.1
18
B1g
186
186
186
186
4.792e+36
0.0
6.589e+36
0.0
1.138e+37
0.0
19
B2g
189
189
189
189
2.355e+38
0.2
3.238e+38
0.3
5.593e+38
0.5
20
B3u
201
201
201
201
21
Au
224
224
224
224
22
B3u
225
225
225
225
23
B1u
230
230
230
230
24
B1g
247
247
247
247
1.037e+38
0.1
1.426e+38
0.1
2.464e+38
0.2
25
Au
263
263
263
263
26
B3g
264
264
264
264
3.123e+38
0.3
4.293e+38
0.4
7.416e+38
0.7
27
B2u
265
265
268
265
28
B1g
269
269
269
269
1.598e+37
0.0
2.198e+37
0.0
3.796e+37
0.0
29
B2g
274
274
274
274
2.831e+38
0.3
3.892e+38
0.3
6.723e+38
0.6
30
Ag
276
276
276
276
3.396e+39
3.0
5.777e+38
0.5
3.974e+39
3.5
31
B1u
281
281
281
281
32
B3g
296
296
296
296
2.971e+37
0.0
4.086e+37
0.0
7.057e+37
0.1
33
B1u
297
297
297
301
34
Ag
305
305
305
305
3.889e+39
3.4
2.303e+38
0.2
4.120e+39
3.6
35
B1g
310
310
310
310
2.908e+38
0.3
3.998e+38
0.4
6.905e+38
0.6
36
B2g
318
318
318
318
4.437e+36
0.0
6.101e+36
0.0
1.054e+37
0.0
37
Au
319
319
319
319
38
B3u
321
321
321
321
39
B3g
327
327
327
327
2.986e+38
0.3
4.106e+38
0.4
7.092e+38
0.6
40
B2u
331
331
331
331
41
Ag
332
332
332
332
6.108e+38
0.5
2.273e+38
0.2
8.381e+38
0.7
42
B2g
344
344
344
344
2.503e+38
0.2
3.442e+38
0.3
5.945e+38
0.5
43
Au
348
348
348
348
44
B3g
354
354
354
354
5.117e+38
0.5
7.035e+38
0.6
1.215e+39
1.1
45
B3u
356
357
356
356
46
B1g
377
377
377
377
1.168e+38
0.1
1.606e+38
0.1
2.774e+38
0.2
47
B1u
379
379
379
379
48
B2u
383
383
386
383
49
B1g
386
386
386
386
2.873e+36
0.0
3.951e+36
0.0
6.824e+36
0.0
50
B2g
387
387
387
387
4.469e+37
0.0
6.144e+37
0.1
1.061e+38
0.1
51
B3g
397
397
397
397
7.683e+37
0.1
1.056e+38
0.1
1.825e+38
0.2
52
B1u
399
399
399
400
53
Ag
413
413
413
413
1.772e+39
1.6
4.098e+37
0.0
1.813e+39
1.6
54
B3u
415
417
415
415
55
Au
425
425
425
425
56
B2u
431
431
432
431
57
B3g
444
444
444
444
7.871e+36
0.0
1.082e+37
0.0
1.869e+37
0.0
58
B1u
446
446
446
448
59
Ag
449
449
449
449
1.346e+39
1.2
5.354e+37
0.0
1.399e+39
1.2
60
B1g
452
452
452
452
4.340e+36
0.0
5.968e+36
0.0
1.031e+37
0.0
61
B2u
456
456
459
456
62
B3u
459
464
460
459
63
B2g
464
465
464
464
1.901e+36
0.0
2.614e+36
0.0
4.516e+36
0.0
64
Au
470
470
470
470
65
B1u
482
482
482
482
66
Au
497
497
497
497
67
B3u
510
510
510
510
68
B1u
516
516
516
516
69
Ag
518
518
518
518
4.294e+37
0.0
2.641e+37
0.0
6.935e+37
0.1
70
Ag
538
538
538
538
2.014e+38
0.2
4.464e+37
0.0
2.460e+38
0.2
71
B2g
542
542
542
542
5.925e+37
0.1
8.147e+37
0.1
1.407e+38
0.1
72
B1g
560
560
560
560
1.062e+37
0.0
1.460e+37
0.0
2.522e+37
0.0
73
Au
577
577
577
577
74
B3g
578
578
578
578
75
B1g
586
586
586
586
76
B2g
590
590
590
590
6.072e+38
0.5
8.349e+38
0.7
1.442e+39
1.3
77
B2u
597
597
597
597
78
B3u
600
600
600
600
79
B2u
611
611
611
611
80
Ag
633
633
633
633
6.712e+38
0.6
4.685e+38
0.4
1.140e+39
1.0
81
B1u
638
638
638
638
82
B2g
649
649
649
649
9.156e+35
0.0
1.259e+36
0.0
2.175e+36
0.0
83
B3g
650
650
650
650
1.141e+38
0.1
1.569e+38
0.1
2.710e+38
0.2
84
Au
651
651
651
651
85
B3g
654
654
654
654
3.998e+38
0.4
5.498e+38
0.5
9.496e+38
0.8
86
B1g
656
656
656
656
9.463e+38
0.8
1.301e+39
1.2
2.247e+39
2.0
87
B1u
661
661
661
661
88
B2u
662
662
662
662
89
B2g
667
667
667
667
5.520e+36
0.0
7.590e+36
0.0
1.311e+37
0.0
90
B3u
671
673
671
671
91
Au
679
679
679
679
92
B1g
685
685
685
685
2.525e+38
0.2
3.472e+38
0.3
5.998e+38
0.5
93
B3u
688
690
688
688
94
Ag
694
694
694
694
1.393e+39
1.2
1.503e+38
0.1
1.543e+39
1.4
95
B3g
695
695
695
695
1.677e+37
0.0
2.305e+37
0.0
3.982e+37
0.0
96
B2u
699
699
700
699
97
B2g
710
710
710
710
2.260e+37
0.0
3.107e+37
0.0
5.367e+37
0.0
98
B3u
722
727
722
722
99
Ag
727
728
727
727
3.598e+38
0.3
2.693e+38
0.2
6.290e+38
0.6
100
B1u
728
728
728
728
101
B3g
728
729
728
728
3.529e+37
0.0
4.852e+37
0.0
8.381e+37
0.1
102
Au
742
742
742
742
103
Ag
746
746
746
746
1.096e+38
0.1
6.624e+37
0.1
1.758e+38
0.2
104
B2u
746
746
748
746
105
B2g
748
748
748
748
3.356e+37
0.0
4.615e+37
0.0
7.971e+37
0.1
106
B2u
748
748
749
748
107
B3u
749
751
751
749
108
B1u
751
753
753
753
109
B1g
753
755
763
756
5.235e+37
0.0
7.198e+37
0.1
1.243e+38
0.1
110
Au
763
763
765
763
111
Ag
765
765
767
765
3.955e+38
0.4
1.327e+38
0.1
5.282e+38
0.5
112
B3u
767
770
770
767
113
B1g
770
777
776
770
6.822e+37
0.1
9.380e+37
0.1
1.620e+38
0.1
114
Ag
777
779
777
777
3.269e+38
0.3
1.490e+38
0.1
4.759e+38
0.4
115
B3g
779
781
779
779
4.479e+37
0.0
6.159e+37
0.1
1.064e+38
0.1
116
B2u
781
783
783
781
117
B3g
783
785
785
783
5.488e+36
0.0
7.546e+36
0.0
1.303e+37
0.0
118
B1g
785
791
786
785
3.386e+36
0.0
4.655e+36
0.0
8.041e+36
0.0
119
B1u
791
793
791
793
120
Au
793
797
793
797
121
B2u
797
797
797
797
4.650e+37
0.0
6.394e+37
0.1
1.104e+38
0.1
122
B1g
797
798
799
799
6.787e+37
0.1
9.332e+37
0.1
1.612e+38
0.1
123
B3u
799
800
802
802
124
B2g
802
802
803
803
4.041e+36
0.0
5.557e+36
0.0
9.598e+36
0.0
125
B3g
803
803
810
810
1.392e+39
1.2
1.915e+39
1.7
3.307e+39
2.9
126
B3u
810
813
813
813
127
B1u
813
817
816
817
128
B2u
817
826
826
826
129
B3g
826
826
826
826
4.310e+36
0.0
5.926e+36
0.0
1.024e+37
0.0
130
B2g
826
830
830
826
131
Au
830
832
832
830
132
B1u
832
832
832
832
133
B2g
832
832
833
833
134
Ag
833
833
835
835
1.402e+38
0.1
1.009e+38
0.1
2.412e+38
0.2
135
Au
836
836
836
836
136
Ag
836
836
836
836
2.770e+38
0.2
1.511e+38
0.1
4.281e+38
0.4
137
B3u
836
838
836
836
138
B1g
838
847
838
838
7.167e+37
0.1
9.855e+37
0.1
1.702e+38
0.2
139
Ag
847
847
847
847
2.419e+37
0.0
1.466e+36
0.0
2.565e+37
0.0
140
B1u
847
850
847
850
141
Au
850
863
850
863
142
B2g
863
867
863
867
143
B1g
867
872
867
872
3.306e+38
0.3
4.545e+38
0.4
7.851e+38
0.7
144
B2u
872
911
911
911
145
B3g
911
920
920
918
1.670e+38
0.1
2.296e+38
0.2
3.966e+38
0.4
146
B1u
920
924
924
924
147
B2g
924
926
945
945
1.281e+37
0.0
1.762e+37
0.0
3.043e+37
0.0
148
B3u
945
954
948
956
149
B1u
1001
1001
1001
1001
2.640e+36
0.0
1.192e+34
0.0
2.652e+36
0.0
150
Ag
1001
1001
1001
1001
2.186e+40
19.4
9.867e+37
0.1
2.195e+40
19.5
151
B1g
1010
1010
1010
1010
1.736e+37
0.0
2.387e+37
0.0
4.123e+37
0.0
152
Au
1013
1013
1013
1013
153
B2u
1018
1018
1022
1018
154
B3g
1022
1022
1024
1022
5.607e+38
0.5
7.709e+38
0.7
1.332e+39
1.2
155
Au
1026
1026
1026
1026
156
B3u
1032
1032
1032
1032
157
B1g
1045
1045
1045
1045
3.681e+37
0.0
5.061e+37
0.0
8.742e+37
0.1
158
B2u
1052
1052
1052
1052
159
B2g
1056
1056
1056
1056
160
B3g
1075
1075
1075
1075
161
Ag
1202
1202
1202
1202
1.082e+39
1.0
7.772e+38
0.7
1.859e+39
1.6
162
B3u
1207
1213
1207
1207
163
Au
1213
1215
1213
1213
164
B1u
1215
1215
1215
1215
1.898e+36
0.0
2.610e+36
0.0
4.508e+36
0.0
165
B3g
1215
1225
1215
1215
3.568e+38
0.3
4.906e+38
0.4
8.475e+38
0.8
166
B2g
1225
1241
1225
1225
1.725e+38
0.2
2.373e+38
0.2
4.098e+38
0.4
167
B2u
1241
1241
1253
1241
168
B1g
1253
1253
1255
1253
3.439e+38
0.3
4.728e+38
0.4
8.167e+38
0.7
169
B1u
1327
1327
1327
1329
170
B2u
1329
1329
1331
1331
171
Ag
1331
1331
1333
1333
1.592e+38
0.1
1.166e+38
0.1
2.758e+38
0.2
172
B3g
1333
1333
1340
1340
173
B3u
1340
1340
1341
1341
174
Au
1341
1341
1353
1353
175
B1g
1353
1353
1354
1354
5.042e+37
0.0
6.932e+37
0.1
1.197e+38
0.1
176
B2g
1354
1354
1365
1365
7.257e+36
0.0
9.979e+36
0.0
1.724e+37
0.0
177
B2u
1365
1365
1370
1370
178
B3g
1370
1370
1400
1400
6.346e+36
0.0
8.725e+36
0.0
1.507e+37
0.0
179
B1g
1400
1400
1401
1401
1.346e+38
0.1
1.851e+38
0.2
3.197e+38
0.3
180
Au
1401
1401
1401
1401
181
B2g
1401
1401
1404
1404
2.507e+37
0.0
3.447e+37
0.0
5.955e+37
0.1
182
Ag
1404
1404
1420
1421
2.955e+36
0.0
1.417e+36
0.0
4.372e+36
0.0
183
B3u
1421
1454
1421
1451
184
B1u
1454
1471
1454
1462
185
B3u
3065
3065
3065
3065
186
Ag
3065
3065
3065
3065
1.045e+41
92.6
8.339e+39
7.4
1.129e+41
100.0
187
B1u
3065
3065
3065
3065
9.417e+36
0.0
1.295e+37
0.0
2.237e+37
0.0
188
B2g
3065
3065
3065
3110
3.611e+38
0.3
4.965e+38
0.4
8.575e+38
0.8
189
B3g
3215
3215
3215
3215
1.831e+40
16.2
2.518e+40
22.3
4.349e+40
38.5
190
B2u
3218
3218
3221
3218
191
Au
3221
3221
3238
3221
192
B1g
3238
3238
3238
3238
2.160e+38
0.2
2.970e+38
0.3
5.130e+38
0.5
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.