-    SIBIRSKITE     -    CaHBO3

Abinit Trouiller-Martins pseudopotential for Ca. 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:  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):  15.1268  5.6091  3.7631 
Angles (°):  90.0  106.1  90.0 

Cell contents: 

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

Atomic positions (theoretical):

Ca:  0.1620  0.9869  0.2682 
B:  0.1212  0.4941  0.8316 
H:  0.9927  0.7047  0.4824 
O:  0.2015  0.4820  0.1069 
O:  0.0815  0.7049  0.6929 
O:  0.0785  0.2806  0.6897 
Ca:  0.3380  0.4869  0.7318 
B:  0.3788  0.9941  0.1684 
H:  0.5073  0.2047  0.5176 
O:  0.2985  0.9820  0.8931 
O:  0.4185  0.2049  0.3071 
O:  0.4215  0.7806  0.3103 
Ca:  0.8380  0.0131  0.7318 
B:  0.8788  0.5059  0.1684 
H:  0.0073  0.2953  0.5176 
O:  0.7985  0.5180  0.8931 
O:  0.9185  0.2951  0.3071 
O:  0.9215  0.7194  0.3103 
Ca:  0.6620  0.5131  0.2682 
B:  0.6212  0.0059  0.8316 
H:  0.4927  0.7953  0.4824 
O:  0.7015  0.0180  0.1069 
O:  0.5815  0.7951  0.6929 
O:  0.5785  0.2194  0.6897 
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
Bg
44
44
44
44
5.540e+36
0.0
7.617e+36
0.0
1.316e+37
0.0
5
Au
45
45
45
45
1.179e+39
1.0
7.536e+38
0.6
1.933e+39
1.6
6
Ag
96
96
96
96
7
Ag
105
105
105
105
8
Bu
120
120
120
120
4.221e+39
3.5
1.749e+39
1.4
5.971e+39
4.9
9
Bg
122
122
122
122
4.510e+39
3.7
7.249e+39
5.9
1.176e+40
9.6
10
Ag
143
143
143
143
8.198e+37
0.1
7.571e+37
0.1
1.577e+38
0.1
11
Au
154
154
154
154
1.456e+40
11.9
2.438e+40
20.0
3.894e+40
31.9
12
Bg
160
160
160
160
7.140e+38
0.6
7.589e+38
0.6
1.473e+39
1.2
13
Bu
164
164
164
164
6.508e+38
0.5
5.384e+38
0.4
1.189e+39
1.0
14
Ag
169
169
169
169
15
Bg
178
178
178
178
16
Au
180
180
180
180
8.141e+39
6.7
7.562e+39
6.2
1.570e+40
12.9
17
Bg
185
185
185
185
18
Bu
186
188
186
187
19
Au
188
189
188
188
20
Au
189
204
189
189
8.151e+39
6.7
1.022e+40
8.4
1.837e+40
15.0
21
Ag
204
205
204
204
22
Bu
205
208
205
205
2.162e+39
1.8
1.580e+39
1.3
3.742e+39
3.1
23
Bg
217
217
217
217
24
Ag
217
235
235
218
25
Au
235
236
236
235
6.704e+38
0.5
1.117e+39
0.9
1.788e+39
1.5
26
Ag
236
239
239
239
27
Ag
239
241
247
242
1.887e+39
1.5
2.069e+39
1.7
3.956e+39
3.2
28
Bg
247
247
248
247
29
Bu
248
250
250
250
30
Bg
250
261
261
261
1.738e+40
14.2
5.969e+39
4.9
2.334e+40
19.1
31
Au
261
278
278
278
1.942e+40
15.9
2.436e+39
2.0
2.186e+40
17.9
32
Bu
278
307
316
312
1.137e+40
9.3
1.213e+40
9.9
2.350e+40
19.2
33
Ag
316
316
316
316
1.723e+40
14.1
2.721e+39
2.2
1.995e+40
16.3
34
Bu
344
344
348
344
35
Au
348
348
351
348
3.287e+38
0.3
3.826e+38
0.3
7.113e+38
0.6
36
Bg
351
359
357
360
37
Ag
501
501
501
501
1.506e+40
12.3
8.426e+39
6.9
2.348e+40
19.2
38
Bg
508
508
508
508
5.711e+38
0.5
7.214e+38
0.6
1.292e+39
1.1
39
Bu
585
585
585
585
4.888e+39
4.0
1.839e+39
1.5
6.727e+39
5.5
40
Au
589
589
589
589
9.780e+38
0.8
1.039e+39
0.9
2.017e+39
1.7
41
Ag
591
591
591
591
42
Bg
594
594
594
594
43
Au
625
651
625
642
44
Bu
655
655
659
655
45
Bu
698
700
698
700
46
Ag
700
701
700
701
47
Bg
701
701
701
701
3.971e+39
3.3
2.937e+38
0.2
4.265e+39
3.5
48
Bg
701
704
701
708
3.768e+39
3.1
3.365e+38
0.3
4.105e+39
3.4
49
Bu
880
883
880
882
50
Au
883
884
884
883
51
Bg
895
895
895
895
4.217e+40
34.5
7.626e+39
6.2
4.980e+40
40.8
52
Ag
896
896
896
896
1.305e+38
0.1
1.970e+38
0.2
3.275e+38
0.3
53
Ag
1118
1118
1118
1118
1.845e+40
15.1
9.582e+39
7.8
2.804e+40
23.0
54
Bg
1118
1118
1118
1118
1.766e+40
14.5
1.040e+40
8.5
2.806e+40
23.0
55
Bu
1192
1192
1192
1192
7.833e+38
0.6
7.840e+38
0.6
1.567e+39
1.3
56
Au
1192
1192
1192
1192
7.791e+38
0.6
8.411e+38
0.7
1.620e+39
1.3
57
Ag
1215
1219
1215
1220
58
Bg
1220
1220
1220
1225
59
Bu
1230
1260
1230
1260
60
Au
1260
1261
1266
1261
61
Bu
1266
1304
1289
1304
62
Au
1304
1316
1304
1316
1.641e+39
1.3
2.120e+39
1.7
3.760e+39
3.1
63
Ag
1316
1324
1323
1329
64
Bg
1339
1339
1339
1339
2.116e+38
0.2
2.335e+38
0.2
4.451e+38
0.4
65
Bu
1424
1425
1424
1425
66
Au
1425
1428
1465
1428
67
Ag
1488
1488
1488
1488
7.624e+39
6.2
1.177e+39
1.0
8.802e+39
7.2
68
Bg
1491
1491
1491
1491
3.421e+38
0.3
4.952e+38
0.4
8.374e+38
0.7
69
Bg
1687
1687
1687
1687
2.055e+39
1.7
3.468e+39
2.8
5.524e+39
4.5
70
Ag
1688
1688
1688
1688
6.993e+40
57.3
5.219e+40
42.7
1.221e+41
100.0
71
Bu
1881
2124
1881
1979
72
Au
2184
2184
2184
2184
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.