-    ANGLESITE     -    PbSO4

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:  62  Pbnm 
Lattice parameters (Å):  6.9590  8.4820  5.3980 
Angles (°):  90  90  90 

Symmetry (theoretical): 

Space group:  62  Pbnm 
Lattice parameters (Å):  6.8437  8.2857  5.3189 
Angles (°):  90  90  90 

Cell contents: 

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

Atomic positions (theoretical):

Pb:  0.1653  0.1879  0.2500 
S:  0.1826  0.4351  0.7500 
O:  0.0901  0.5936  0.7500 
O:  0.0401  0.3017  0.7500 
O:  0.3088  0.4188  0.9765 
Pb:  0.6653  0.3121  0.7500 
S:  0.6826  0.0649  0.2500 
O:  0.5901  0.9064  0.2500 
O:  0.5401  0.1983  0.2500 
O:  0.8088  0.0812  0.0235 
Pb:  0.8347  0.8121  0.7500 
S:  0.8174  0.5649  0.2500 
O:  0.9099  0.4064  0.2500 
O:  0.9599  0.6983  0.2500 
O:  0.6912  0.5812  0.4765 
Pb:  0.3347  0.6879  0.2500 
S:  0.3174  0.9351  0.7500 
O:  0.4099  0.0936  0.7500 
O:  0.4599  0.8017  0.7500 
O:  0.1912  0.9188  0.5235 
O:  0.6912  0.5812  0.0235 
O:  0.1912  0.9188  0.9765 
O:  0.3088  0.4188  0.5235 
O:  0.8088  0.0812  0.4765 
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
B2g
-31
-31
-31
-31
2
ac
0
0
0
0
3
ac
0
0
0
0
4
ac
0
0
0
0
5
B1u
3
3
3
31
6
B3g
31
31
31
35
1.983e+39
0.4
2.726e+39
0.5
4.709e+39
0.9
7
Au
35
35
35
40
8
A1g
40
40
40
47
2.653e+40
5.3
1.097e+40
2.2
3.750e+40
7.5
9
B2u
47
47
52
53
10
A1g
53
53
53
61
6.866e+39
1.4
9.384e+37
0.0
6.960e+39
1.4
11
B1g
61
61
61
62
3.754e+39
0.8
5.161e+39
1.0
8.915e+39
1.8
12
Au
62
62
62
69
13
B3u
71
76
71
71
14
B3u
85
87
85
85
15
B2u
87
88
88
87
16
B2g
88
98
98
88
1.535e+40
3.1
2.111e+40
4.2
3.647e+40
7.3
17
A1g
98
100
100
98
7.528e+39
1.5
5.142e+39
1.0
1.267e+40
2.5
18
B3g
100
117
113
100
3.422e+36
0.0
4.705e+36
0.0
8.127e+36
0.0
19
B1u
117
119
117
119
20
B1g
119
119
119
119
21
B2u
119
125
125
125
22
B1g
125
126
137
137
6.148e+39
1.2
8.454e+39
1.7
1.460e+40
2.9
23
A1g
137
137
138
138
2.913e+40
5.8
2.283e+39
0.5
3.141e+40
6.3
24
B3u
138
140
140
140
25
Au
140
140
140
140
26
B2g
140
140
140
140
3.650e+39
0.7
5.019e+39
1.0
8.669e+39
1.7
27
B2u
140
144
144
144
28
B3g
144
145
145
145
3.104e+38
0.1
4.267e+38
0.1
7.371e+38
0.1
29
B1g
145
154
154
154
2.700e+37
0.0
3.712e+37
0.0
6.412e+37
0.0
30
Au
154
160
160
160
31
B2g
160
164
164
164
2.743e+39
0.6
3.772e+39
0.8
6.515e+39
1.3
32
A1g
164
179
179
179
9.250e+39
1.9
4.216e+39
0.8
1.347e+40
2.7
33
B3g
179
192
192
189
34
B1g
192
196
196
192
5.980e+39
1.2
8.223e+39
1.6
1.420e+40
2.8
35
B1u
196
200
218
202
36
B3u
220
224
220
220
37
B1g
420
420
420
420
9.178e+39
1.8
1.262e+40
2.5
2.180e+40
4.4
38
A1g
421
421
421
421
3.754e+40
7.5
2.789e+40
5.6
6.543e+40
13.1
39
B2g
421
421
421
421
1.245e+39
0.2
1.711e+39
0.3
2.956e+39
0.6
40
B3u
421
421
421
421
41
Au
433
433
433
433
42
B3g
434
434
434
434
4.299e+40
8.6
5.911e+40
11.9
1.021e+41
20.5
43
B1u
441
441
441
441
44
B2u
449
449
449
449
45
B1u
564
564
564
564
46
Au
564
564
564
573
47
B3u
573
577
573
577
48
B2u
577
581
577
581
49
B1g
581
581
581
581
3.373e+36
0.0
4.638e+36
0.0
8.010e+36
0.0
50
B1g
581
582
581
582
1.171e+40
2.3
5.724e+39
1.1
1.744e+40
3.5
51
B2g
582
587
582
585
2.120e+39
0.4
2.915e+39
0.6
5.034e+39
1.0
52
B1g
591
591
591
591
9.634e+38
0.2
1.325e+39
0.3
2.288e+39
0.5
53
A1g
599
599
599
599
1.161e+39
0.2
8.561e+38
0.2
2.017e+39
0.4
54
B2u
602
602
623
602
55
B1g
623
623
623
623
4.952e+39
1.0
6.810e+39
1.4
1.176e+40
2.4
56
B3u
625
625
625
625
57
B2u
958
958
959
958
58
B3u
959
961
959
959
59
B1g
962
962
962
962
2.220e+38
0.0
3.053e+38
0.1
5.273e+38
0.1
60
A1g
969
969
969
969
4.980e+41
99.9
5.743e+38
0.1
4.985e+41
100.0
61
B1u
1012
1012
1012
1019
62
Au
1019
1019
1019
1020
63
B3g
1020
1020
1020
1044
3.109e+39
0.6
4.275e+39
0.9
7.384e+39
1.5
64
B2g
1044
1044
1044
1049
2.179e+38
0.0
2.996e+38
0.1
5.175e+38
0.1
65
B3u
1049
1058
1049
1058
66
A1g
1058
1073
1058
1073
2.263e+40
4.5
1.332e+40
2.7
3.595e+40
7.2
67
B2u
1073
1083
1076
1083
68
B1g
1083
1128
1083
1117
1.622e+39
0.3
2.230e+39
0.4
3.853e+39
0.8
69
A1g
1128
1137
1128
1128
1.652e+40
3.3
9.708e+39
1.9
2.623e+40
5.3
70
B2u
1141
1141
1152
1141
71
B1g
1152
1152
1203
1152
5.104e+40
10.2
7.018e+40
14.1
1.212e+41
24.3
72
B3u
1203
1205
1217
1203
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.