-    FANGITE     -    Tl3AsS4

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  Pnma 
Lattice parameters (Å):  8.8940  10.8550  9.0790 
Angles (°):  90  90  90 

Symmetry (theoretical): 

Space group:  62  Pnma 
Lattice parameters (Å):  8.1786  9.6132  8.4402 
Angles (°):  90  90  90 

Cell contents: 

Number of atoms:  32 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Tl:  0.0752  0.0462  0.1980 
Tl:  0.4047  0.2500  0.8793 
As:  0.2991  0.2500  0.4725 
S:  0.3209  0.2500  0.2109 
S:  0.0492  0.2500  0.9296 
S:  0.1554  0.0686  0.5371 
Tl:  0.4248  0.9538  0.6980 
Tl:  0.0953  0.7500  0.3793 
As:  0.2009  0.7500  0.9725 
S:  0.1791  0.7500  0.7109 
S:  0.4508  0.7500  0.4296 
S:  0.3446  0.9314  0.0371 
Tl:  0.9248  0.5462  0.8020 
Tl:  0.5953  0.7500  0.1207 
As:  0.7009  0.7500  0.5275 
S:  0.6791  0.7500  0.7891 
S:  0.9508  0.7500  0.0704 
S:  0.8446  0.5686  0.4629 
Tl:  0.5752  0.4538  0.3020 
Tl:  0.9047  0.2500  0.6207 
As:  0.7991  0.2500  0.0275 
S:  0.8209  0.2500  0.2891 
S:  0.5492  0.2500  0.5704 
S:  0.6554  0.4314  0.9629 
Tl:  0.9248  0.9538  0.8020 
S:  0.8446  0.9314  0.4629 
Tl:  0.5752  0.0462  0.3020 
S:  0.6554  0.0686  0.9629 
Tl:  0.0752  0.4538  0.1980 
S:  0.1554  0.4314  0.5371 
Tl:  0.4248  0.5462  0.6980 
S:  0.3446  0.5686  0.0371 
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
B3g
15
15
15
15
5
B2u
20
20
20
20
6
Au
20
20
25
20
7
B3g
28
28
28
28
6.707e+41
0.1
9.223e+41
0.1
1.593e+42
0.2
8
B2g
28
28
28
28
5.601e+41
0.1
7.701e+41
0.1
1.330e+42
0.2
9
B1g
29
29
29
29
2.377e+42
0.3
3.268e+42
0.5
5.644e+42
0.8
10
Au
36
36
36
36
11
A1g
38
38
38
38
1.492e+42
0.2
3.836e+41
0.1
1.876e+42
0.3
12
B3u
40
40
40
40
13
B1u
40
40
40
40
14
A1g
43
43
43
43
1.898e+42
0.3
3.416e+41
0.0
2.239e+42
0.3
15
B2u
44
44
44
44
16
B1g
44
44
44
44
1.581e+40
0.0
2.174e+40
0.0
3.755e+40
0.0
17
B3u
48
48
48
48
18
B1g
48
48
48
48
5.094e+41
0.1
7.004e+41
0.1
1.210e+42
0.2
19
A1g
49
49
49
49
1.542e+43
2.2
3.397e+42
0.5
1.882e+43
2.7
20
Au
49
49
49
49
21
B2g
50
50
50
50
5.414e+40
0.0
7.444e+40
0.0
1.286e+41
0.0
22
B2u
50
50
51
50
23
B1u
51
51
51
51
24
B2g
51
51
51
51
2.718e+41
0.0
3.737e+41
0.1
6.455e+41
0.1
25
Au
52
52
52
52
26
A1g
53
53
53
53
1.858e+42
0.3
1.807e+41
0.0
2.038e+42
0.3
27
B1u
54
54
54
54
28
B3u
57
57
57
57
29
B3g
57
57
57
57
2.469e+41
0.0
3.394e+41
0.0
5.863e+41
0.1
30
B2g
57
57
57
57
6.627e+40
0.0
9.113e+40
0.0
1.574e+41
0.0
31
B1g
58
58
58
58
1.452e+40
0.0
1.996e+40
0.0
3.447e+40
0.0
32
B3g
59
59
59
59
2.196e+41
0.0
3.020e+41
0.0
5.216e+41
0.1
33
A1g
61
61
61
61
1.750e+43
2.5
4.303e+42
0.6
2.180e+43
3.1
34
B2g
66
66
66
66
6.120e+39
0.0
8.416e+39
0.0
1.454e+40
0.0
35
B1u
68
68
68
68
36
B3u
72
72
72
72
37
B2u
85
85
94
85
38
Au
94
94
97
94
39
B1u
97
97
97
97
40
B3g
97
97
97
104
1.019e+42
0.1
1.401e+42
0.2
2.419e+42
0.3
41
B2g
104
104
104
106
9.155e+41
0.1
1.259e+42
0.2
2.174e+42
0.3
42
B3u
106
107
106
107
43
B1g
107
109
107
109
5.275e+41
0.1
7.253e+41
0.1
1.253e+42
0.2
44
A1g
110
110
110
110
2.905e+43
4.2
9.613e+42
1.4
3.866e+43
5.5
45
B3u
111
112
111
111
46
B1u
112
112
112
112
47
B3g
119
119
119
119
2.305e+42
0.3
3.169e+42
0.5
5.474e+42
0.8
48
B2g
126
126
126
126
2.803e+42
0.4
3.853e+42
0.6
6.656e+42
1.0
49
Ag
126
126
126
126
2.691e+43
3.9
6.720e+42
1.0
3.363e+43
4.8
50
B1g
127
127
127
127
1.922e+43
2.8
4.812e+42
0.7
2.403e+43
3.4
51
B2u
129
129
129
129
52
Au
140
140
140
140
53
Au
145
145
145
145
54
A1g
146
146
146
146
6.195e+42
0.9
2.105e+42
0.3
8.300e+42
1.2
55
B1u
148
148
148
149
56
B3g
149
149
149
150
2.397e+40
0.0
3.296e+40
0.0
5.694e+40
0.0
57
B2u
150
150
150
151
58
B2g
151
151
151
154
4.315e+40
0.0
5.933e+40
0.0
1.025e+41
0.0
59
B3u
158
160
158
158
60
B1g
161
161
161
161
6.372e+41
0.1
8.762e+41
0.1
1.513e+42
0.2
61
B1u
170
170
170
174
62
B3u
174
177
174
177
63
B1g
177
177
177
177
3.437e+41
0.0
4.727e+41
0.1
8.164e+41
0.1
64
B2g
177
178
177
180
2.766e+42
0.4
3.803e+42
0.5
6.569e+42
0.9
65
B2g
180
180
180
180
1.984e+42
0.3
2.729e+42
0.4
4.713e+42
0.7
66
Au
180
180
180
180
67
B2u
184
184
185
184
68
A1g
185
185
189
185
1.177e+43
1.7
7.346e+42
1.1
1.912e+43
2.7
69
B3g
189
189
197
189
1.192e+42
0.2
1.639e+42
0.2
2.832e+42
0.4
70
Au
197
197
197
197
71
B1u
197
197
198
198
72
A1g
198
198
199
199
1.378e+43
2.0
7.682e+42
1.1
2.146e+43
3.1
73
B3u
202
203
202
202
74
B2u
203
205
206
203
75
A1g
206
206
207
206
1.015e+43
1.5
5.710e+42
0.8
1.586e+43
2.3
76
B1u
207
207
208
208
77
B3u
208
216
216
216
78
B3g
216
220
222
220
8.867e+39
0.0
1.219e+40
0.0
2.106e+40
0.0
79
B2g
222
222
223
222
1.001e+42
0.1
1.376e+42
0.2
2.377e+42
0.3
80
B1g
223
223
223
223
6.033e+42
0.9
8.296e+42
1.2
1.433e+43
2.1
81
B1u
310
310
310
310
82
B3u
312
312
312
312
83
B2g
313
313
313
313
1.214e+42
0.2
1.669e+42
0.2
2.883e+42
0.4
84
A1g
314
314
314
314
6.180e+44
88.6
7.989e+43
11.4
6.979e+44
100.0
85
B3u
350
350
350
350
86
A1g
353
353
353
353
1.568e+43
2.2
1.998e+42
0.3
1.768e+43
2.5
87
B1u
355
355
355
357
88
B2g
357
357
357
361
5.472e+41
0.1
7.524e+41
0.1
1.300e+42
0.2
89
B1u
380
380
380
381
90
A1g
381
381
381
381
7.206e+43
10.3
1.152e+43
1.7
8.358e+43
12.0
91
B3u
386
387
386
386
92
Au
387
387
387
387
93
Au
387
388
387
387
94
B2u
388
389
389
388
95
B1g
389
390
390
389
7.621e+40
0.0
1.048e+41
0.0
1.810e+41
0.0
96
B3g
390
392
393
390
4.089e+41
0.1
5.622e+41
0.1
9.711e+41
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.