-    SIMONITE     -    TlHgAs3S6

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/n 
Lattice parameters (Å):  5.9480  11.4040  15.9790 
Angles (°):  90  90.15  90 

Symmetry (theoretical): 

Space group:  14  P2_1/n 
Lattice parameters (Å):  5.6211  10.6045  15.7448 
Angles (°):  90  85.04  90 

Cell contents: 

Number of atoms:  44 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Tl:  0.3551  0.3833  0.3021 
Hg:  0.9708  0.3856  0.0941 
As:  0.0397  0.1365  0.4356 
As:  0.4377  0.1388  0.0891 
As:  0.7219  0.1255  0.2486 
S:  0.4241  0.3434  0.1195 
S:  0.8495  0.1145  0.1073 
S:  0.4369  0.1501  0.4395 
S:  0.9465  0.3491  0.4456 
S:  0.1091  0.1349  0.2870 
S:  0.8675  0.4199  0.2487 
Tl:  0.1449  0.8833  0.1979 
Hg:  0.5292  0.8856  0.4059 
As:  0.4603  0.6365  0.0644 
As:  0.0623  0.6388  0.4109 
As:  0.7781  0.6255  0.2514 
S:  0.0759  0.8434  0.3805 
S:  0.6505  0.6145  0.3927 
S:  0.0631  0.6501  0.0605 
S:  0.5535  0.8491  0.0544 
S:  0.3909  0.6349  0.2130 
S:  0.6325  0.9199  0.2513 
Tl:  0.6449  0.6167  0.6979 
Hg:  0.0292  0.6144  0.9059 
As:  0.9603  0.8635  0.5644 
As:  0.5623  0.8612  0.9109 
As:  0.2781  0.8745  0.7514 
S:  0.5759  0.6566  0.8805 
S:  0.1505  0.8855  0.8927 
S:  0.5631  0.8499  0.5605 
S:  0.0535  0.6509  0.5544 
S:  0.8909  0.8651  0.7130 
S:  0.1325  0.5801  0.7513 
Tl:  0.8551  0.1167  0.8021 
Hg:  0.4708  0.1144  0.5941 
As:  0.5397  0.3635  0.9356 
As:  0.9377  0.3612  0.5891 
As:  0.2219  0.3745  0.7486 
S:  0.9241  0.1566  0.6195 
S:  0.3495  0.3855  0.6073 
S:  0.9369  0.3499  0.9395 
S:  0.4465  0.1509  0.9456 
S:  0.6091  0.3651  0.7870 
S:  0.3675  0.0801  0.7487 
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.

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
Ac
0
0
0
0
2
Ac
0
0
0
0
3
Ac
0
0
0
0
4
Bg
24
24
24
24
4.227e+40
0.2
4.491e+40
0.2
8.718e+40
0.5
5
Ag
26
26
26
26
1.007e+41
0.5
3.399e+40
0.2
1.347e+41
0.7
6
Ag
27
27
27
27
4.913e+40
0.3
3.306e+40
0.2
8.220e+40
0.4
7
Au
30
30
30
30
8
Bu
32
32
32
32
9
Bg
32
32
32
32
1.621e+41
0.9
1.843e+41
1.0
3.464e+41
1.9
10
Au
32
32
32
32
11
Bu
34
34
34
34
12
Ag
34
34
34
35
7.226e+41
3.9
1.545e+40
0.1
7.381e+41
4.0
13
Ag
35
35
35
35
1.515e+41
0.8
6.556e+40
0.4
2.170e+41
1.2
14
Au
35
35
36
35
1.882e+41
1.0
8.144e+40
0.4
2.696e+41
1.4
15
Ag
39
39
39
39
4.737e+40
0.3
2.392e+40
0.1
7.129e+40
0.4
16
Au
39
39
39
39
5.593e+40
0.3
2.824e+40
0.2
8.417e+40
0.5
17
Bg
39
39
39
39
2.192e+40
0.1
2.679e+40
0.1
4.871e+40
0.3
18
Bu
41
41
41
41
19
Bg
41
42
41
42
2.253e+41
1.2
3.412e+41
1.8
5.665e+41
3.0
20
Bg
43
43
43
43
1.461e+41
0.8
1.704e+41
0.9
3.164e+41
1.7
21
Bu
44
45
44
44
22
Au
49
49
49
49
23
Bg
51
51
51
51
2.113e+40
0.1
3.274e+40
0.2
5.386e+40
0.3
24
Au
53
53
55
53
25
Ag
55
55
55
55
4.469e+41
2.4
4.063e+40
0.2
4.875e+41
2.6
26
Bu
56
56
56
56
27
Ag
58
58
58
58
6.176e+41
3.3
2.401e+41
1.3
8.577e+41
4.6
28
Au
62
62
62
62
5.227e+38
0.0
8.763e+38
0.0
1.399e+39
0.0
29
Bg
62
62
62
62
3.732e+41
2.0
6.257e+41
3.4
9.989e+41
5.4
30
Bu
62
66
62
63
31
Au
66
67
67
66
32
Ag
67
67
69
67
8.303e+41
4.5
1.781e+41
1.0
1.008e+42
5.4
33
Bg
69
69
69
69
4.811e+40
0.3
5.927e+40
0.3
1.074e+41
0.6
34
Bu
69
72
69
70
35
Bg
72
73
72
72
4.841e+41
2.6
6.397e+41
3.4
1.124e+42
6.0
36
Ag
73
74
73
73
1.049e+41
0.6
1.010e+41
0.5
2.058e+41
1.1
37
Bu
75
76
75
75
38
Au
76
76
77
76
39
Ag
78
78
78
78
2.736e+42
14.7
5.209e+40
0.3
2.788e+42
14.9
40
Ag
79
79
79
79
2.643e+41
1.4
1.594e+41
0.9
4.237e+41
2.3
41
Au
85
85
85
85
6.463e+39
0.0
9.825e+39
0.1
1.629e+40
0.1
42
Bg
85
85
86
85
3.755e+41
2.0
5.708e+41
3.1
9.463e+41
5.1
43
Au
89
89
90
89
44
Bu
91
91
91
92
45
Bg
92
92
92
92
1.131e+40
0.1
1.738e+40
0.1
2.870e+40
0.2
46
Ag
95
95
95
95
7.037e+41
3.8
2.371e+41
1.3
9.408e+41
5.0
47
Bg
95
95
95
95
1.371e+41
0.7
1.455e+41
0.8
2.826e+41
1.5
48
Bu
96
96
96
96
49
Au
97
97
98
97
50
Ag
98
98
98
98
5.236e+41
2.8
1.964e+41
1.1
7.200e+41
3.9
51
Bu
99
99
99
99
52
Au
104
104
104
104
5.504e+39
0.0
7.960e+39
0.0
1.346e+40
0.1
53
Bg
104
104
104
104
7.199e+39
0.0
1.041e+40
0.1
1.761e+40
0.1
54
Bu
109
109
109
109
55
Bg
110
110
110
110
3.646e+41
2.0
5.273e+41
2.8
8.919e+41
4.8
56
Ag
116
116
116
116
1.991e+42
10.7
1.450e+42
7.8
3.441e+42
18.4
57
Au
119
119
119
119
58
Bu
122
122
122
123
59
Ag
125
125
125
125
1.216e+42
6.5
8.540e+41
4.6
2.070e+42
11.1
60
Bg
126
126
126
126
1.745e+41
0.9
2.687e+41
1.4
4.431e+41
2.4
61
Bu
130
131
130
131
62
Ag
131
131
131
134
1.439e+41
0.8
1.412e+41
0.8
2.850e+41
1.5
63
Bg
134
134
134
134
2.186e+41
1.2
2.849e+41
1.5
5.035e+41
2.7
64
Au
134
134
137
135
65
Bu
139
143
139
143
66
Au
143
144
144
145
67
Ag
146
146
146
146
2.539e+41
1.4
1.786e+41
1.0
4.325e+41
2.3
68
Bg
146
146
146
146
5.387e+41
2.9
8.123e+41
4.4
1.351e+42
7.2
69
Ag
151
151
151
151
7.501e+41
4.0
4.129e+41
2.2
1.163e+42
6.2
70
Au
152
152
155
152
71
Bu
165
165
165
165
72
Bg
165
165
165
165
3.393e+41
1.8
4.173e+41
2.2
7.566e+41
4.1
73
Ag
167
167
167
167
2.687e+42
14.4
1.986e+41
1.1
2.886e+42
15.5
74
Au
172
172
175
172
75
Bg
175
175
175
175
2.496e+41
1.3
4.211e+41
2.3
6.707e+41
3.6
76
Bu
175
176
175
176
77
Bu
177
180
177
182
78
Bg
184
184
184
184
5.713e+41
3.1
7.865e+41
4.2
1.358e+42
7.3
79
Ag
185
185
185
185
7.918e+41
4.2
4.996e+41
2.7
1.291e+42
6.9
80
Au
186
186
187
186
81
Bg
188
188
188
188
7.495e+41
4.0
1.230e+42
6.6
1.979e+42
10.6
82
Bu
189
190
189
193
83
Au
194
194
196
194
84
Ag
196
196
196
196
1.436e+41
0.8
1.124e+41
0.6
2.560e+41
1.4
85
Ag
225
225
225
225
1.302e+43
69.8
2.209e+42
11.8
1.523e+43
81.6
86
Bu
227
228
227
228
87
Au
228
234
228
231
88
Bg
234
235
234
234
3.161e+41
1.7
4.711e+41
2.5
7.872e+41
4.2
89
Ag
235
236
235
235
1.737e+42
9.3
1.025e+42
5.5
2.762e+42
14.8
90
Au
237
237
237
237
91
Bu
237
239
238
240
92
Bg
240
240
240
241
2.204e+42
11.8
2.860e+42
15.3
5.064e+42
27.1
93
Bu
248
251
248
248
94
Ag
254
254
254
254
5.717e+42
30.6
2.395e+41
1.3
5.957e+42
31.9
95
Bg
256
256
256
256
9.678e+41
5.2
1.463e+42
7.8
2.431e+42
13.0
96
Au
260
260
260
260
97
Bu
278
280
278
281
98
Au
281
281
281
281
7.419e+38
0.0
1.153e+39
0.0
1.895e+39
0.0
99
Bg
281
281
281
282
2.299e+41
1.2
3.572e+41
1.9
5.871e+41
3.1
100
Ag
284
284
284
284
2.516e+42
13.5
9.466e+41
5.1
3.462e+42
18.6
101
Bu
287
287
287
292
102
Au
292
292
292
292
103
Ag
292
292
293
293
8.542e+42
45.8
2.543e+41
1.4
8.796e+42
47.1
104
Bg
293
293
293
293
2.943e+41
1.6
3.344e+41
1.8
6.287e+41
3.4
105
Au
295
295
297
295
106
Ag
297
297
299
297
2.948e+42
15.8
1.506e+42
8.1
4.455e+42
23.9
107
Bg
299
299
302
299
8.361e+41
4.5
1.116e+42
6.0
1.952e+42
10.5
108
Bu
302
304
302
305
109
Bu
317
317
317
317
110
Au
317
319
318
317
111
Bg
319
319
319
319
2.587e+42
13.9
1.941e+41
1.0
2.781e+42
14.9
112
Ag
319
320
319
319
1.926e+42
10.3
2.131e+41
1.1
2.139e+42
11.5
113
Bu
328
329
328
333
114
Au
333
333
333
333
115
Ag
333
333
333
334
7.100e+41
3.8
6.427e+41
3.4
1.353e+42
7.3
116
Au
336
336
338
336
117
Ag
338
338
338
338
1.072e+43
57.5
3.291e+41
1.8
1.105e+43
59.2
118
Bg
338
338
343
338
4.263e+42
22.8
5.295e+41
2.8
4.792e+42
25.7
119
Bu
343
345
345
346
120
Bg
346
346
346
346
2.010e+41
1.1
2.728e+41
1.5
4.738e+41
2.5
121
Au
352
352
352
352
122
Bu
352
354
352
352
123
Ag
354
355
354
354
1.793e+43
96.1
7.268e+41
3.9
1.866e+43
100.0
124
Bg
355
358
355
355
3.140e+40
0.2
5.278e+40
0.3
8.418e+40
0.5
125
Au
361
361
364
361
126
Ag
364
364
366
364
8.832e+42
47.3
3.712e+41
2.0
9.203e+42
49.3
127
Bu
366
366
368
366
128
Au
369
369
369
369
2.624e+41
1.4
6.302e+39
0.0
2.687e+41
1.4
129
Ag
369
369
370
369
9.246e+42
49.6
2.221e+41
1.2
9.468e+42
50.7
130
Bg
370
370
373
370
1.275e+40
0.1
2.123e+40
0.1
3.398e+40
0.2
131
Bu
377
377
377
377
132
Bg
377
377
377
377
1.049e+40
0.1
1.336e+40
0.1
2.385e+40
0.1
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.