-    VANADINITE     -    Pb5(VO4)3)Cl

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:  176  P6_3/m 
Lattice parameters (Å):  10.2990  10.2990  7.3080 
Angles (°):  90  90  120 

Symmetry (theoretical): 

Space group:  176  P6_3/m 
Lattice parameters (Å):  10.4354  10.4354  7.1183 
Angles (°):  90  90  120 

Cell contents: 

Number of atoms:  42 
Number of atom types:  4 
Chemical composition:  0 

Atomic positions (theoretical):

Pb:  0.3333  0.6667  0.0077 
Pb:  0.2620  0.0318  0.2500 
V:  0.4148  0.3873  0.2500 
O:  0.3470  0.5093  0.2500 
O:  0.6094  0.4828  0.2500 
O:  0.3587  0.2693  0.0572 
Cl:  0.0000  0.0000  0.0000 
Pb:  0.6667  0.3333  0.5077 
Pb:  0.2303  0.2620  0.7500 
V:  0.0274  0.4148  0.7500 
O:  0.8377  0.3470  0.7500 
O:  0.1266  0.6094  0.7500 
O:  0.0894  0.3587  0.5572 
Cl:  0.0000  0.0000  0.5000 
Pb:  0.9682  0.2303  0.2500 
V:  0.6127  0.0274  0.2500 
O:  0.4907  0.8377  0.2500 
O:  0.5172  0.1266  0.2500 
O:  0.7307  0.0894  0.0572 
Pb:  0.7380  0.9682  0.7500 
V:  0.5852  0.6127  0.7500 
O:  0.6530  0.4907  0.7500 
O:  0.3906  0.5172  0.7500 
O:  0.6413  0.7307  0.5572 
Pb:  0.7697  0.7380  0.2500 
V:  0.9726  0.5852  0.2500 
O:  0.1623  0.6530  0.2500 
O:  0.8734  0.3906  0.2500 
O:  0.9106  0.6413  0.0572 
Pb:  0.0318  0.7697  0.7500 
V:  0.3873  0.9726  0.7500 
O:  0.5093  0.1623  0.7500 
O:  0.4828  0.8734  0.7500 
O:  0.2693  0.9106  0.5572 
Pb:  0.6667  0.3333  0.9923 
O:  0.6413  0.7307  0.9428 
Pb:  0.3333  0.6667  0.4923 
O:  0.9106  0.6413  0.4428 
O:  0.2693  0.9106  0.9428 
O:  0.3587  0.2693  0.4428 
O:  0.0894  0.3587  0.9428 
O:  0.7307  0.0894  0.4428 
Atom type  X  Y  Z 

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.

Choose the polarization of the lasers.

I ∥ 
I ⊥ 
I Total 
Horizontal:
Xmin:
Xmax:
Vertical:
Ymin:
Ymax:
 

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
0
0
0
0
2
0
0
0
0
3
0
0
0
0
4
24
24
24
24
3.453e+40
1.6
3.669e+40
1.7
7.122e+40
3.4
5
24
24
24
24
3.453e+40
1.6
5.827e+40
2.8
9.280e+40
4.4
6
28
28
28
35
7
35
35
35
35
8
35
35
35
38
9
41
41
41
41
8.356e+38
0.0
1.410e+39
0.1
2.246e+39
0.1
10
41
41
41
41
8.357e+38
0.0
8.879e+38
0.0
1.724e+39
0.1
11
41
41
41
41
12
42
42
42
42
13
42
44
44
42
14
44
44
44
44
15
50
50
50
50
8.997e+40
4.3
2.652e+40
1.3
1.165e+41
5.5
16
52
52
52
52
17
52
52
52
52
18
52
52
52
52
19
52
52
52
52
2.515e+39
0.1
3.335e+39
0.2
5.850e+39
0.3
20
52
52
52
52
2.515e+39
0.1
2.010e+39
0.1
4.526e+39
0.2
21
60
60
60
60
5.634e+39
0.3
5.734e+39
0.3
1.137e+40
0.5
22
60
60
60
60
5.634e+39
0.3
6.238e+39
0.3
1.187e+40
0.6
23
68
68
68
73
24
73
73
73
73
25
73
73
73
73
26
73
75
75
88
27
88
88
88
91
4.017e+40
1.9
5.678e+38
0.0
4.074e+40
1.9
28
91
91
91
94
29
94
94
94
95
30
95
95
95
95
1.180e+40
0.6
1.526e+40
0.7
2.706e+40
1.3
31
95
95
95
96
1.180e+40
0.6
1.718e+40
0.8
2.898e+40
1.4
32
96
96
96
96
2.585e+40
1.2
3.537e+40
1.7
6.123e+40
2.9
33
96
96
96
100
2.585e+40
1.2
1.957e+40
0.9
4.542e+40
2.2
34
100
100
100
101
35
101
101
101
101
36
101
101
101
103
37
103
103
103
103
38
103
105
105
105
39
105
115
115
116
7.924e+39
0.4
2.560e+39
0.1
1.048e+40
0.5
40
116
116
116
118
1.456e+39
0.1
2.165e+37
0.0
1.477e+39
0.1
41
118
118
118
118
1.178e+40
0.6
1.385e+40
0.7
2.563e+40
1.2
42
118
118
118
120
1.178e+40
0.6
1.856e+40
0.9
3.034e+40
1.4
43
122
122
122
122
2.993e+39
0.1
2.247e+39
0.1
5.240e+39
0.2
44
122
122
122
122
2.993e+39
0.1
4.114e+39
0.2
7.107e+39
0.3
45
124
124
124
124
46
124
125
125
124
47
125
126
126
126
48
126
131
131
131
49
131
131
131
131
50
131
143
143
143
51
143
144
144
147
52
147
147
147
147
53
147
147
147
154
54
154
154
154
154
2.780e+39
0.1
2.184e+39
0.1
4.964e+39
0.2
55
154
154
154
155
2.780e+39
0.1
3.724e+39
0.2
6.505e+39
0.3
56
155
155
155
157
57
157
157
157
160
5.152e+40
2.4
3.199e+40
1.5
8.350e+40
4.0
58
160
160
160
160
59
160
176
176
174
60
176
176
176
176
61
176
176
176
176
2.835e+40
1.3
4.587e+40
2.2
7.422e+40
3.5
62
176
177
177
177
2.835e+40
1.3
3.025e+40
1.4
5.860e+40
2.8
63
177
183
183
183
64
183
193
193
189
2.400e+40
1.1
1.793e+39
0.1
2.579e+40
1.2
65
193
193
193
193
2.063e+40
1.0
1.822e+40
0.9
3.885e+40
1.8
66
193
193
193
193
2.063e+40
1.0
2.561e+40
1.2
4.624e+40
2.2
67
193
194
194
193
68
202
202
202
202
69
202
202
202
202
70
215
215
215
215
71
215
216
216
215
72
216
232
232
216
73
280
280
280
280
74
281
281
281
281
1.270e+41
6.0
7.500e+40
3.6
2.020e+41
9.6
75
283
283
283
283
76
283
283
283
283
77
299
299
299
299
2.167e+41
10.3
3.535e+41
16.8
5.702e+41
27.1
78
299
299
299
299
2.167e+41
10.3
2.425e+41
11.5
4.592e+41
21.8
79
304
304
304
311
80
311
311
311
311
81
311
313
313
312
82
315
315
315
315
83
316
316
316
316
84
316
316
316
316
85
320
320
320
320
6.533e+40
3.1
4.976e+40
2.4
1.151e+41
5.5
86
320
320
320
320
6.533e+40
3.1
8.906e+40
4.2
1.544e+41
7.3
87
339
339
339
339
88
339
339
339
339
89
342
342
342
342
6.761e+40
3.2
5.117e+40
2.4
1.188e+41
5.6
90
342
342
342
342
6.761e+40
3.2
9.249e+40
4.4
1.601e+41
7.6
91
343
343
343
343
5.061e+39
0.2
7.902e+39
0.4
1.296e+40
0.6
92
343
343
343
343
5.061e+39
0.2
6.016e+39
0.3
1.108e+40
0.5
93
349
349
349
349
6.610e+40
3.1
3.730e+40
1.8
1.034e+41
4.9
94
352
352
352
352
95
356
356
356
362
96
362
362
362
364
97
364
364
364
364
98
364
369
369
370
99
373
373
373
373
100
385
385
385
385
1.100e+40
0.5
1.352e+40
0.6
2.452e+40
1.2
101
385
385
385
385
1.100e+40
0.5
9.865e+39
0.5
2.087e+40
1.0
102
396
396
396
396
2.255e+40
1.1
4.736e+39
0.2
2.728e+40
1.3
103
788
788
788
788
3.737e+40
1.8
2.059e+40
1.0
5.796e+40
2.8
104
792
792
792
792
105
797
797
797
797
2.462e+39
0.1
1.858e+39
0.1
4.320e+39
0.2
106
797
797
797
797
2.462e+39
0.1
3.375e+39
0.2
5.837e+39
0.3
107
799
799
799
799
108
799
816
816
799
109
816
816
816
816
110
816
819
819
816
111
819
825
825
819
112
825
827
827
827
113
827
827
827
827
1.926e+40
0.9
2.942e+40
1.4
4.868e+40
2.3
114
827
829
829
834
1.926e+40
0.9
2.355e+40
1.1
4.281e+40
2.0
115
834
834
834
834
3.207e+39
0.2
4.246e+39
0.2
7.453e+39
0.4
116
834
834
834
845
3.207e+39
0.2
2.569e+39
0.1
5.776e+39
0.3
117
845
845
845
845
118
845
850
850
851
119
851
851
851
851
120
851
851
851
854
2.103e+42
100.0
1.699e+38
0.0
2.103e+42
100.0
121
854
854
854
854
2.861e+39
0.1
3.934e+39
0.2
6.795e+39
0.3
122
854
854
854
859
2.861e+39
0.1
2.146e+39
0.1
5.007e+39
0.2
123
859
859
859
859
124
859
871
871
871
125
871
910
910
881
1.399e+41
6.7
5.742e+39
0.3
1.456e+41
6.9
126
911
911
911
911
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.