-    SIBIRSKITE     -    CaHBO3

Abinit Trouiller-Martins pseudopotential for Ca. 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:  14  P2_1/a 
Lattice parameters (Å):  15.1920  5.6290  3.7067 
Angles (°):  90.0  104.5  90.0 

Symmetry (theoretical): 

Space group:  14  P2_1/a 
Lattice parameters (Å):  14.6307  5.5671  3.7272 
Angles (°):  90.0  104.1  90.0 

Cell contents: 

Number of atoms:  24 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Ca:  0.1610  0.0115  0.2739 
B:  0.1193  0.5066  0.8448 
H:  0.0049  0.7045  0.5138 
O:  0.2002  0.5156  0.1180 
O:  0.0768  0.7205  0.7041 
O:  0.0792  0.2942  0.7071 
Ca:  0.3390  0.5115  0.7261 
B:  0.3807  0.0066  0.1552 
H:  0.4951  0.2045  0.4862 
O:  0.2998  0.0156  0.8820 
O:  0.4232  0.2205  0.2959 
O:  0.4208  0.7942  0.2929 
Ca:  0.8390  0.9885  0.7261 
B:  0.8807  0.4934  0.1552 
H:  0.9951  0.2955  0.4862 
O:  0.7998  0.4844  0.8820 
O:  0.9232  0.2795  0.2959 
O:  0.9208  0.7058  0.2929 
Ca:  0.6610  0.4885  0.2739 
B:  0.6193  0.9934  0.8448 
H:  0.5049  0.7955  0.5138 
O:  0.7002  0.9844  0.1180 
O:  0.5768  0.7795  0.7041 
O:  0.5792  0.2058  0.7071 
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
38
38
38
38
9.703e+38
1.4
6.844e+38
1.0
1.655e+39
2.4
5
Bg
47
47
47
47
5.186e+36
0.0
7.130e+36
0.0
1.232e+37
0.0
6
Au
102
102
102
102
7
Bu
105
105
105
105
8
Bg
119
119
119
119
4.507e+39
6.5
7.184e+39
10.3
1.169e+40
16.8
9
Ag
129
129
129
129
4.636e+39
6.7
1.322e+39
1.9
5.958e+39
8.6
10
Ag
147
147
147
147
2.569e+37
0.0
2.549e+37
0.0
5.118e+37
0.1
11
Bg
157
157
157
157
1.413e+40
20.3
2.359e+40
33.9
3.771e+40
54.1
12
Bg
166
166
166
166
1.454e+39
2.1
1.806e+39
2.6
3.259e+39
4.7
13
Au
175
175
175
175
14
Ag
178
178
178
178
9.440e+38
1.4
6.177e+38
0.9
1.562e+39
2.2
15
Au
185
185
186
185
16
Ag
187
187
187
187
9.642e+39
13.8
6.481e+39
9.3
1.612e+40
23.1
17
Au
190
190
190
190
18
Bu
191
192
191
192
19
Bu
196
202
196
199
20
Bg
202
210
202
202
8.071e+39
11.6
1.006e+40
14.4
1.813e+40
26.0
21
Au
210
211
210
210
22
Ag
211
217
211
211
2.324e+39
3.3
1.720e+39
2.5
4.044e+39
5.8
23
Bu
229
235
229
230
24
Au
235
243
243
235
25
Bg
243
244
244
243
2.564e+39
3.7
3.012e+39
4.3
5.575e+39
8.0
26
Ag
244
251
251
244
3.163e+40
45.4
8.751e+39
12.6
4.039e+40
58.0
27
Bg
251
251
252
251
2.533e+39
3.6
2.694e+39
3.9
5.227e+39
7.5
28
Bu
252
257
260
259
29
Bu
260
262
262
262
30
Au
262
272
272
272
31
Ag
272
282
282
282
5.038e+39
7.2
1.047e+39
1.5
6.086e+39
8.7
32
Bg
282
316
332
317
8.054e+39
11.6
8.623e+39
12.4
1.668e+40
23.9
33
Ag
333
333
333
333
1.127e+40
16.2
1.668e+39
2.4
1.293e+40
18.6
34
Au
356
356
359
356
35
Bg
359
359
368
359
9.338e+38
1.3
1.089e+39
1.6
2.023e+39
2.9
36
Bu
368
373
369
374
37
Ag
485
485
485
485
1.745e+40
25.0
1.110e+40
15.9
2.854e+40
41.0
38
Bg
492
492
492
492
3.932e+38
0.6
5.979e+38
0.9
9.911e+38
1.4
39
Au
598
598
598
598
40
Bu
601
601
601
601
41
Ag
604
604
604
604
3.177e+39
4.6
1.357e+39
1.9
4.534e+39
6.5
42
Bg
607
607
607
607
7.439e+38
1.1
7.923e+38
1.1
1.536e+39
2.2
43
Bu
658
678
658
675
44
Au
683
683
686
683
45
Bu
694
700
694
700
46
Au
700
700
700
700
4.155e+39
6.0
3.274e+38
0.5
4.482e+39
6.4
47
Ag
700
700
700
700
7.990e+39
11.5
5.496e+38
0.8
8.540e+39
12.3
48
Bg
700
704
701
707
49
Bu
884
887
884
887
50
Ag
887
888
887
888
5.567e+40
79.9
1.399e+40
20.1
6.966e+40
100.0
51
Bg
888
891
888
888
3.794e+38
0.5
5.217e+38
0.7
9.011e+38
1.3
52
Au
891
891
891
891
53
Ag
1042
1042
1042
1042
1.996e+40
28.7
1.813e+40
26.0
3.809e+40
54.7
54
Bg
1043
1043
1043
1043
3.664e+38
0.5
4.130e+38
0.6
7.794e+38
1.1
55
Bu
1204
1218
1204
1218
56
Ag
1218
1218
1218
1218
1.931e+38
0.3
1.421e+38
0.2
3.352e+38
0.5
57
Bg
1218
1243
1218
1246
7.716e+38
1.1
1.077e+39
1.5
1.849e+39
2.7
58
Au
1246
1246
1246
1254
59
Bu
1256
1281
1256
1281
60
Au
1281
1282
1284
1283
61
Bu
1284
1314
1309
1314
62
Ag
1314
1327
1314
1327
9.913e+38
1.4
1.274e+39
1.8
2.265e+39
3.3
63
Au
1327
1338
1337
1345
64
Bg
1348
1348
1348
1348
1.090e+38
0.2
1.547e+38
0.2
2.637e+38
0.4
65
Bu
1443
1445
1443
1445
66
Au
1445
1446
1484
1446
67
Bg
1484
1484
1484
1484
1.383e+39
2.0
2.228e+39
3.2
3.611e+39
5.2
68
Ag
1485
1485
1485
1485
1.260e+40
18.1
4.727e+39
6.8
1.733e+40
24.9
69
Ag
1553
1553
1553
1553
1.995e+40
28.6
2.009e+40
28.8
4.004e+40
57.5
70
Bg
1556
1556
1556
1556
7.301e+38
1.0
1.232e+39
1.8
1.962e+39
2.8
71
Bu
1690
1941
1690
1814
72
Au
2014
2014
2014
2014
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.