-    LORANDITE     -    TlAsS2

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/c 
Lattice parameters (Å):  12.2960  11.3130  6.1140 
Angles (°):  90  104.21  90 

Symmetry (theoretical): 

Space group:  14  P2_1/c 
Lattice parameters (Å):  10.8057  10.8249  5.4543 
Angles (°):  90  103.48  90 

Cell contents: 

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

Atomic positions (theoretical):

Tl:  0.1022  0.3179  0.1891 
Tl:  0.1072  0.0652  0.6819 
As:  0.1414  0.7947  0.2223 
As:  0.1500  0.5794  0.6957 
S:  0.1494  0.3192  0.7121 
S:  0.1333  0.5787  0.2206 
S:  0.1305  0.7986  0.6708 
S:  0.1395  0.0654  0.1956 
Tl:  0.3978  0.8179  0.8109 
Tl:  0.3928  0.5652  0.3181 
As:  0.3586  0.2947  0.7777 
As:  0.3500  0.0794  0.3043 
S:  0.3506  0.8192  0.2879 
S:  0.3667  0.0787  0.7794 
S:  0.3695  0.2986  0.3292 
S:  0.3605  0.5654  0.8044 
Tl:  0.8978  0.6821  0.8109 
Tl:  0.8928  0.9348  0.3181 
As:  0.8586  0.2053  0.7777 
As:  0.8500  0.4206  0.3043 
S:  0.8506  0.6808  0.2879 
S:  0.8667  0.4213  0.7794 
S:  0.8695  0.2014  0.3292 
S:  0.8605  0.9346  0.8044 
Tl:  0.6022  0.1821  0.1891 
Tl:  0.6072  0.4348  0.6819 
As:  0.6414  0.7053  0.2223 
As:  0.6500  0.9206  0.6957 
S:  0.6494  0.1808  0.7121 
S:  0.6333  0.9213  0.2206 
S:  0.6305  0.7014  0.6708 
S:  0.6395  0.4346  0.1956 
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
-2
-2
-2
-2
2
-1
-1
-1
-1
3
0
0
0
0
4
18
18
22
18
5
24
24
24
24
9.252e+51
1.0
2.740e+51
0.3
1.199e+52
1.2
6
24
24
26
24
7.051e+51
0.7
2.191e+51
0.2
9.242e+51
1.0
7
28
28
29
28
7.171e+49
0.0
2.216e+49
0.0
9.387e+49
0.0
8
34
34
34
34
4.308e+52
4.5
1.332e+52
1.4
5.641e+52
5.9
9
34
34
37
34
1.005e+53
10.5
3.152e+52
3.3
1.320e+53
13.8
10
38
38
40
38
1.924e+52
2.0
6.830e+51
0.7
2.607e+52
2.7
11
41
42
41
43
12
43
43
43
43
13
43
43
44
43
1.330e+50
0.0
4.241e+49
0.0
1.754e+50
0.0
14
45
45
45
45
5.915e+49
0.0
1.888e+49
0.0
7.804e+49
0.0
15
46
46
47
46
2.106e+52
2.2
6.172e+51
0.6
2.723e+52
2.8
16
47
47
47
47
1.331e+51
0.1
3.946e+50
0.0
1.726e+51
0.2
17
47
47
48
47
2.748e+50
0.0
7.739e+49
0.0
3.522e+50
0.0
18
48
48
48
48
7.182e+50
0.1
2.616e+50
0.0
9.798e+50
0.1
19
48
48
48
49
20
51
52
51
51
3.742e+49
0.0
1.157e+49
0.0
4.900e+49
0.0
21
54
54
55
54
1.543e+52
1.6
5.343e+51
0.6
2.078e+52
2.2
22
55
55
55
55
1.119e+50
0.0
4.141e+49
0.0
1.533e+50
0.0
23
57
57
57
57
9.570e+48
0.0
3.356e+48
0.0
1.293e+49
0.0
24
61
61
61
61
6.431e+49
0.0
2.212e+49
0.0
8.642e+49
0.0
25
63
63
63
63
2.417e+50
0.0
8.193e+49
0.0
3.236e+50
0.0
26
64
64
65
64
1.177e+52
1.2
3.803e+51
0.4
1.557e+52
1.6
27
66
66
66
66
1.020e+49
0.0
3.905e+48
0.0
1.410e+49
0.0
28
69
69
69
69
8.943e+49
0.0
3.069e+49
0.0
1.201e+50
0.0
29
76
76
76
76
4.451e+52
4.6
1.474e+52
1.5
5.925e+52
6.2
30
77
77
77
77
2.342e+52
2.4
7.762e+51
0.8
3.118e+52
3.2
31
81
81
81
81
32
85
85
86
85
1.124e+52
1.2
3.306e+51
0.3
1.454e+52
1.5
33
86
86
86
86
34
89
89
89
89
1.291e+50
0.0
4.276e+49
0.0
1.718e+50
0.0
35
90
90
90
90
2.508e+49
0.0
1.067e+49
0.0
3.575e+49
0.0
36
95
95
95
95
7.333e+50
0.1
2.559e+50
0.0
9.892e+50
0.1
37
96
96
96
96
3.139e+50
0.0
1.105e+50
0.0
4.244e+50
0.0
38
97
97
97
97
1.660e+51
0.2
5.763e+50
0.1
2.236e+51
0.2
39
97
98
100
98
5.355e+51
0.6
1.858e+51
0.2
7.212e+51
0.8
40
100
100
102
100
2.820e+49
0.0
9.029e+48
0.0
3.723e+49
0.0
41
107
107
107
107
1.605e+52
1.7
6.028e+51
0.6
2.208e+52
2.3
42
108
108
109
109
4.053e+50
0.0
1.154e+50
0.0
5.207e+50
0.1
43
109
110
110
109
1.216e+49
0.0
4.778e+48
0.0
1.693e+49
0.0
44
110
110
110
110
7.246e+50
0.1
2.440e+50
0.0
9.685e+50
0.1
45
111
112
112
112
6.111e+50
0.1
2.026e+50
0.0
8.137e+50
0.1
46
117
117
117
117
1.635e+50
0.0
5.469e+49
0.0
2.182e+50
0.0
47
120
120
121
120
2.744e+51
0.3
1.045e+51
0.1
3.789e+51
0.4
48
123
123
123
123
1.548e+51
0.2
6.554e+50
0.1
2.204e+51
0.2
49
132
132
132
132
4.645e+50
0.0
1.541e+50
0.0
6.186e+50
0.1
50
132
138
136
135
3.579e+50
0.0
1.167e+50
0.0
4.746e+50
0.0
51
138
143
143
138
7.209e+53
75.1
2.389e+53
24.9
9.598e+53
100.0
52
143
143
144
143
1.755e+51
0.2
8.178e+50
0.1
2.572e+51
0.3
53
145
145
145
145
1.971e+52
2.1
6.406e+51
0.7
2.611e+52
2.7
54
146
146
149
146
8.754e+49
0.0
2.790e+49
0.0
1.154e+50
0.0
55
149
152
150
149
7.998e+49
0.0
2.668e+49
0.0
1.067e+50
0.0
56
155
156
155
155
8.238e+50
0.1
2.961e+50
0.0
1.120e+51
0.1
57
163
164
163
164
3.778e+49
0.0
1.112e+49
0.0
4.891e+49
0.0
58
167
167
167
167
9.673e+51
1.0
3.498e+51
0.4
1.317e+52
1.4
59
168
168
169
168
60
171
171
171
171
4.426e+50
0.0
1.709e+50
0.0
6.136e+50
0.1
61
176
177
176
177
3.519e+50
0.0
1.189e+50
0.0
4.708e+50
0.0
62
178
178
180
178
4.603e+52
4.8
1.547e+52
1.6
6.149e+52
6.4
63
180
180
180
180
1.349e+50
0.0
9.301e+49
0.0
2.279e+50
0.0
64
185
185
185
185
4.856e+50
0.1
1.642e+50
0.0
6.499e+50
0.1
65
190
190
191
190
2.606e+49
0.0
8.738e+48
0.0
3.480e+49
0.0
66
196
196
196
196
4.724e+52
4.9
1.498e+52
1.6
6.222e+52
6.5
67
198
199
198
199
1.224e+49
0.0
3.660e+48
0.0
1.591e+49
0.0
68
203
203
203
203
5.225e+49
0.0
6.021e+49
0.0
1.125e+50
0.0
69
203
204
203
205
70
211
211
211
211
1.170e+51
0.1
4.241e+50
0.0
1.595e+51
0.2
71
212
212
212
212
72
215
215
215
215
3.955e+50
0.0
1.311e+50
0.0
5.266e+50
0.1
73
215
215
215
215
2.593e+52
2.7
8.565e+51
0.9
3.450e+52
3.6
74
215
216
215
216
75
216
219
216
216
3.399e+50
0.0
2.032e+50
0.0
5.431e+50
0.1
76
220
220
221
220
1.499e+53
15.6
4.908e+52
5.1
1.990e+53
20.7
77
228
228
228
228
4.685e+50
0.0
1.765e+50
0.0
6.450e+50
0.1
78
230
230
230
230
3.755e+49
0.0
1.258e+49
0.0
5.014e+49
0.0
79
230
230
231
230
6.333e+50
0.1
2.090e+50
0.0
8.423e+50
0.1
80
232
232
234
232
6.375e+52
6.6
2.134e+52
2.2
8.509e+52
8.9
81
255
257
255
257
82
258
258
258
258
2.864e+51
0.3
1.215e+51
0.1
4.078e+51
0.4
83
259
259
259
259
1.211e+49
0.0
4.711e+48
0.0
1.682e+49
0.0
84
260
260
260
260
1.985e+49
0.0
3.238e+49
0.0
5.223e+49
0.0
85
279
280
279
279
86
280
280
281
280
87
285
285
285
285
3.378e+52
3.5
1.097e+52
1.1
4.475e+52
4.7
88
293
293
293
293
3.292e+49
0.0
4.327e+49
0.0
7.619e+49
0.0
89
345
345
345
346
1.158e+49
0.0
4.686e+48
0.0
1.627e+49
0.0
90
349
349
349
349
3.502e+50
0.0
1.255e+50
0.0
4.757e+50
0.0
91
349
349
351
349
4.438e+50
0.0
1.385e+50
0.0
5.823e+50
0.1
92
351
351
352
351
5.965e+51
0.6
2.343e+51
0.2
8.308e+51
0.9
93
352
352
352
352
1.654e+52
1.7
6.552e+51
0.7
2.309e+52
2.4
94
353
353
355
353
7.742e+50
0.1
3.026e+50
0.0
1.077e+51
0.1
95
355
358
355
355
8.820e+48
0.0
3.582e+48
0.0
1.240e+49
0.0
96
361
362
361
361
1.197e+50
0.0
1.320e+50
0.0
2.517e+50
0.0
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.