-    AMEGHINITE     -    NaB3O2(OH)4

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:  15  C2/c 
Lattice parameters (Å):  9.7517  5.2293  3.3476 
Angles (°):  18.428  9.882  6.326 

Symmetry (theoretical): 

Space group:  15  C2/c 
Lattice parameters (Å):  10.1511  10.1511  6.0402 
Angles (°):  77.71  102.28  123.46 

Cell contents: 

Number of atoms:  60 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Na:  0.4104  0.0648  0.0979 
B:  0.5081  0.8298  0.4434 
B:  0.8044  0.9981  0.4951 
B:  0.6743  0.7151  0.4815 
O:  0.7028  0.5992  0.4920 
O:  0.4551  0.8575  0.2097 
O:  0.4023  0.7987  0.6006 
O:  0.9407  0.1403  0.5174 
O:  0.8101  0.8673  0.4788 
O:  0.6628  0.9778  0.5004 
O:  0.5318  0.6942  0.4849 
H:  0.6101  0.4846  0.5009 
H:  0.3573  0.7540  0.1615 
H:  0.3652  0.8747  0.5547 
H:  0.0373  0.1340  0.5246 
Na:  0.0648  0.4104  0.4021 
B:  0.8298  0.5081  0.0566 
B:  0.9981  0.8044  0.0049 
B:  0.7151  0.6743  0.0185 
O:  0.5992  0.7028  0.0080 
O:  0.8575  0.4551  0.2903 
O:  0.7987  0.4023  0.8994 
O:  0.1403  0.9407  0.9826 
O:  0.8673  0.8101  0.0212 
O:  0.9778  0.6628  0.9996 
O:  0.6942  0.5318  0.0151 
H:  0.4846  0.6101  0.9991 
H:  0.7540  0.3573  0.3385 
H:  0.8747  0.3652  0.9453 
H:  0.1340  0.0373  0.9754 
Na:  0.5896  0.9352  0.9021 
B:  0.4919  0.1702  0.5566 
B:  0.1956  0.0019  0.5049 
B:  0.3257  0.2849  0.5185 
O:  0.2972  0.4008  0.5080 
O:  0.5449  0.1425  0.7903 
O:  0.5977  0.2013  0.3994 
O:  0.0593  0.8597  0.4826 
O:  0.1899  0.1327  0.5212 
O:  0.3372  0.0222  0.4996 
O:  0.4682  0.3058  0.5151 
H:  0.3899  0.5154  0.4991 
H:  0.6427  0.2460  0.8385 
H:  0.6348  0.1253  0.4453 
H:  0.9627  0.8660  0.4754 
Na:  0.9352  0.5896  0.5979 
B:  0.1702  0.4919  0.9434 
B:  0.0019  0.1956  0.9951 
B:  0.2849  0.3257  0.9815 
O:  0.4008  0.2972  0.9920 
O:  0.1425  0.5449  0.7097 
O:  0.2013  0.5977  0.1006 
O:  0.8597  0.0593  0.0174 
O:  0.1327  0.1899  0.9788 
O:  0.0222  0.3372  0.0004 
O:  0.3058  0.4682  0.9849 
H:  0.5154  0.3899  0.0009 
H:  0.2460  0.6427  0.6615 
H:  0.1253  0.6348  0.0547 
H:  0.8660  0.9627  0.0246 
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
Bu
75
75
75
76
5
Ag
81
81
81
81
1.289e+39
1.0
1.204e+39
1.0
2.492e+39
2.0
6
Au
82
82
82
82
7
Bg
88
88
88
88
5.270e+38
0.4
8.891e+38
0.7
1.416e+39
1.1
8
Bu
93
94
93
94
9
Au
100
100
100
100
10
Ag
114
114
114
114
9.368e+38
0.7
7.632e+38
0.6
1.700e+39
1.3
11
Bu
118
118
118
124
12
Bu
127
127
127
128
13
Ag
130
130
130
130
1.465e+39
1.2
1.825e+39
1.4
3.289e+39
2.6
14
Bg
134
134
134
134
3.468e+38
0.3
4.769e+38
0.4
8.238e+38
0.7
15
Au
135
135
135
135
16
Bg
140
140
140
140
7.553e+38
0.6
1.175e+39
0.9
1.931e+39
1.5
17
Ag
143
143
143
143
3.350e+39
2.7
3.732e+39
3.0
7.082e+39
5.6
18
Au
144
144
144
144
19
Ag
149
149
149
149
2.315e+38
0.2
1.726e+38
0.1
4.041e+38
0.3
20
Bg
152
152
152
152
7.514e+38
0.6
1.141e+39
0.9
1.892e+39
1.5
21
Bg
159
159
159
159
7.037e+37
0.1
7.678e+37
0.1
1.471e+38
0.1
22
Bu
160
160
160
161
23
Au
163
163
163
163
24
Bg
173
173
173
173
1.064e+39
0.8
1.433e+39
1.1
2.497e+39
2.0
25
Au
177
177
180
177
26
Bu
180
180
180
180
27
Ag
180
181
182
181
3.513e+38
0.3
1.892e+38
0.1
5.405e+38
0.4
28
Au
190
190
194
190
29
Bg
194
194
196
194
1.728e+39
1.4
2.424e+39
1.9
4.152e+39
3.3
30
Bu
196
196
196
196
31
Au
196
197
197
197
32
Ag
197
197
199
197
9.182e+37
0.1
5.469e+37
0.0
1.465e+38
0.1
33
Bg
199
199
200
199
6.446e+38
0.5
7.333e+38
0.6
1.378e+39
1.1
34
Au
212
212
213
212
35
Bg
215
215
215
215
1.509e+38
0.1
1.328e+38
0.1
2.837e+38
0.2
36
Ag
215
215
215
215
2.706e+38
0.2
3.656e+38
0.3
6.362e+38
0.5
37
Ag
225
225
225
225
1.521e+38
0.1
1.168e+38
0.1
2.689e+38
0.2
38
Bg
227
227
227
227
4.631e+38
0.4
6.583e+38
0.5
1.121e+39
0.9
39
Bu
228
232
228
230
40
Au
232
232
232
232
41
Bu
237
237
237
237
42
Ag
237
244
237
244
5.530e+38
0.4
2.854e+38
0.2
8.384e+38
0.7
43
Bg
244
246
244
244
1.428e+38
0.1
2.385e+38
0.2
3.813e+38
0.3
44
Ag
247
247
247
247
5.315e+38
0.4
1.962e+38
0.2
7.276e+38
0.6
45
Bg
255
255
255
255
1.584e+37
0.0
1.700e+37
0.0
3.284e+37
0.0
46
Au
258
258
258
258
47
Bu
272
272
272
272
48
Ag
272
272
272
281
2.360e+38
0.2
1.822e+38
0.1
4.182e+38
0.3
49
Ag
346
346
346
346
2.378e+38
0.2
1.775e+38
0.1
4.153e+38
0.3
50
Bg
353
353
353
353
3.390e+38
0.3
4.661e+38
0.4
8.051e+38
0.6
51
Au
360
360
361
360
52
Ag
364
364
364
364
3.048e+37
0.0
4.303e+36
0.0
3.478e+37
0.0
53
Bu
368
368
368
369
54
Bg
374
374
374
374
7.878e+37
0.1
9.109e+37
0.1
1.699e+38
0.1
55
Ag
382
382
382
382
1.127e+39
0.9
1.137e+38
0.1
1.241e+39
1.0
56
Bg
384
384
384
384
1.536e+39
1.2
1.963e+39
1.6
3.499e+39
2.8
57
Au
400
400
400
400
58
Bu
400
406
400
400
59
Au
416
416
417
416
60
Bg
421
421
421
421
6.917e+38
0.5
7.381e+38
0.6
1.430e+39
1.1
61
Bu
430
430
430
431
62
Ag
434
434
434
434
6.189e+38
0.5
3.769e+38
0.3
9.958e+38
0.8
63
Bu
443
444
443
443
64
Au
463
463
464
463
65
Ag
472
472
472
472
1.831e+39
1.5
1.410e+39
1.1
3.241e+39
2.6
66
Bg
475
475
475
475
3.928e+37
0.0
5.940e+37
0.0
9.868e+37
0.1
67
Au
498
498
499
498
68
Bu
499
503
499
499
69
Bu
507
507
507
507
70
Au
507
512
512
507
71
Ag
512
512
513
512
8.752e+39
6.9
3.371e+38
0.3
9.089e+39
7.2
72
Bg
516
516
516
516
1.380e+39
1.1
2.064e+39
1.6
3.444e+39
2.7
73
Bu
524
525
524
525
74
Ag
532
532
532
532
5.042e+39
4.0
3.821e+38
0.3
5.424e+39
4.3
75
Au
546
546
547
546
76
Bg
547
547
551
547
3.590e+38
0.3
4.639e+38
0.4
8.229e+38
0.7
77
Bg
578
578
578
578
8.795e+37
0.1
1.300e+38
0.1
2.179e+38
0.2
78
Ag
584
584
584
584
4.760e+38
0.4
3.623e+38
0.3
8.383e+38
0.7
79
Bu
600
600
600
601
80
Bg
602
602
602
602
2.486e+38
0.2
4.194e+38
0.3
6.680e+38
0.5
81
Au
615
615
615
615
82
Bu
625
625
625
625
83
Bg
626
626
626
626
5.193e+39
4.1
1.363e+38
0.1
5.329e+39
4.2
84
Ag
626
626
626
626
1.161e+40
9.2
1.415e+38
0.1
1.175e+40
9.3
85
Au
630
630
630
630
86
Bu
630
631
630
630
87
Ag
633
633
633
633
1.639e+40
13.0
5.999e+37
0.0
1.645e+40
13.0
88
Au
642
642
643
642
89
Bu
651
651
651
662
90
Bg
662
662
662
673
5.565e+38
0.4
7.937e+38
0.6
1.350e+39
1.1
91
Ag
680
680
680
680
2.565e+39
2.0
1.585e+39
1.3
4.150e+39
3.3
92
Au
682
682
682
682
93
Bg
752
752
752
752
1.124e+38
0.1
1.444e+38
0.1
2.568e+38
0.2
94
Ag
756
756
756
756
8.845e+39
7.0
2.523e+38
0.2
9.097e+39
7.2
95
Au
769
769
769
769
96
Bu
770
772
770
770
97
Ag
850
850
850
850
8.835e+38
0.7
3.780e+38
0.3
1.261e+39
1.0
98
Bg
854
854
854
854
3.150e+38
0.2
4.188e+38
0.3
7.338e+38
0.6
99
Au
860
860
871
860
100
Bg
871
871
871
871
101
Bu
871
875
872
872
7.842e+38
0.6
9.606e+38
0.8
1.745e+39
1.4
102
Bu
880
882
880
880
103
Au
882
882
884
882
104
Ag
884
884
897
884
7.194e+39
5.7
3.112e+38
0.2
7.506e+39
5.9
105
Bu
897
901
901
899
106
Ag
901
905
903
901
1.769e+38
0.1
2.322e+38
0.2
4.091e+38
0.3
107
Bu
905
907
905
907
108
Bg
907
912
907
913
7.288e+37
0.1
1.127e+38
0.1
1.856e+38
0.1
109
Au
913
913
913
914
110
Ag
915
915
915
915
5.256e+38
0.4
5.118e+37
0.0
5.768e+38
0.5
111
Bu
915
920
915
920
112
Bg
920
924
920
929
3.325e+38
0.3
3.661e+38
0.3
6.986e+38
0.6
113
Ag
929
929
929
931
2.770e+38
0.2
3.581e+38
0.3
6.351e+38
0.5
114
Bg
943
943
943
943
4.939e+38
0.4
8.145e+38
0.6
1.308e+39
1.0
115
Bg
973
973
973
973
2.377e+38
0.2
3.785e+38
0.3
6.162e+38
0.5
116
Au
974
974
976
974
117
Au
985
985
986
985
118
Ag
1001
1001
1001
1001
1.983e+39
1.6
4.153e+38
0.3
2.399e+39
1.9
119
Au
1002
1002
1004
1002
120
Bu
1008
1013
1008
1009
121
Bu
1016
1017
1016
1017
122
Bg
1017
1017
1017
1017
2.524e+38
0.2
3.703e+38
0.3
6.227e+38
0.5
123
Ag
1018
1018
1018
1018
1.428e+38
0.1
2.315e+37
0.0
1.660e+38
0.1
124
Au
1019
1019
1029
1019
125
Bg
1055
1055
1055
1055
1.751e+37
0.0
1.886e+37
0.0
3.637e+37
0.0
126
Au
1056
1056
1056
1056
127
Bu
1056
1057
1057
1067
128
Ag
1067
1067
1067
1084
1.558e+39
1.2
1.208e+39
1.0
2.766e+39
2.2
129
Ag
1084
1084
1084
1092
1.084e+39
0.9
2.484e+38
0.2
1.332e+39
1.1
130
Au
1101
1101
1102
1101
131
Bu
1102
1117
1102
1117
132
Bg
1117
1128
1117
1121
9.166e+37
0.1
1.282e+38
0.1
2.199e+38
0.2
133
Bu
1201
1205
1201
1201
134
Au
1206
1206
1222
1206
135
Bu
1226
1226
1226
1226
136
Au
1226
1235
1232
1229
137
Bg
1235
1238
1235
1235
5.763e+36
0.0
8.459e+36
0.0
1.422e+37
0.0
138
Ag
1248
1248
1248
1248
1.372e+38
0.1
1.011e+38
0.1
2.383e+38
0.2
139
Bu
1264
1270
1264
1274
140
Bg
1274
1274
1274
1281
4.893e+38
0.4
6.345e+38
0.5
1.124e+39
0.9
141
Ag
1281
1281
1281
1285
1.432e+39
1.1
1.667e+38
0.1
1.599e+39
1.3
142
Au
1291
1291
1291
1291
143
Bg
1302
1302
1302
1302
2.665e+38
0.2
4.227e+38
0.3
6.892e+38
0.5
144
Ag
1310
1310
1310
1310
1.351e+39
1.1
1.740e+37
0.0
1.369e+39
1.1
145
Au
1313
1313
1325
1313
146
Bu
1325
1327
1328
1326
147
Bg
1332
1332
1332
1332
2.370e+38
0.2
3.074e+38
0.2
5.444e+38
0.4
148
Ag
1343
1343
1343
1343
1.056e+39
0.8
3.343e+38
0.3
1.390e+39
1.1
149
Bu
1346
1346
1346
1346
150
Bg
1354
1354
1354
1354
3.663e+36
0.0
6.166e+36
0.0
9.830e+36
0.0
151
Ag
1359
1359
1359
1359
1.027e+39
0.8
1.036e+38
0.1
1.131e+39
0.9
152
Au
1360
1360
1387
1360
153
Bu
1387
1391
1391
1387
154
Ag
1391
1391
1391
1391
5.545e+38
0.4
2.342e+38
0.2
7.887e+38
0.6
155
Bg
1391
1405
1397
1391
7.003e+38
0.6
1.958e+38
0.2
8.961e+38
0.7
156
Au
1409
1409
1414
1409
157
Bu
1462
1462
1462
1462
158
Ag
1462
1463
1462
1462
1.330e+39
1.1
7.966e+38
0.6
2.127e+39
1.7
159
Bg
1467
1467
1467
1467
2.370e+38
0.2
3.076e+38
0.2
5.446e+38
0.4
160
Au
1467
1467
1480
1467
161
Au
1488
1488
1506
1488
162
Bg
1506
1506
1532
1506
3.291e+38
0.3
5.355e+38
0.4
8.646e+38
0.7
163
Bu
1533
1540
1533
1533
164
Ag
1540
1598
1540
1540
2.663e+39
2.1
3.520e+38
0.3
3.015e+39
2.4
165
Bg
2800
2800
2800
2800
1.674e+40
13.3
6.698e+39
5.3
2.344e+40
18.6
166
Ag
2801
2801
2801
2801
7.541e+39
6.0
8.453e+39
6.7
1.599e+40
12.7
167
Ag
2805
2805
2805
2805
1.133e+41
89.8
1.292e+40
10.2
1.262e+41
100.0
168
Bu
2807
2809
2807
2819
169
Au
2819
2819
2826
2823
170
Bu
2842
2845
2842
2843
171
Au
2891
2891
2902
2891
172
Bg
2902
2902
2917
2902
1.948e+40
15.4
2.109e+40
16.7
4.057e+40
32.1
173
Bg
2917
2917
2925
2917
5.695e+39
4.5
9.610e+39
7.6
1.530e+40
12.1
174
Ag
2925
2925
2983
2925
3.900e+40
30.9
3.297e+39
2.6
4.230e+40
33.5
175
Au
2984
2984
2990
2984
176
Bu
2990
3049
3037
2990
177
Bg
3087
3087
3087
3087
2.797e+39
2.2
4.100e+39
3.2
6.897e+39
5.5
178
Ag
3092
3092
3092
3092
6.377e+40
50.5
2.123e+40
16.8
8.500e+40
67.3
179
Au
3147
3147
3152
3147
180
Bu
3152
3190
3152
3152
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.