-    AUSTINITE     -    CaZnAsO4OH

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:  19  P2_12_12_1 
Lattice parameters (Å):  7.5092  9.0438  5.9343 
Angles (°):  90  90  90 

Symmetry (theoretical): 

Space group:  19  P2_12_12_1 
Lattice parameters (Å):  7.4751  9.0687  5.9450 
Angles (°):  90  90  90 

Cell contents: 

Number of atoms:  36 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

As:  0.6274  0.6741  0.5166 
Zn:  0.2344  0.4942  0.2427 
Ca:  0.6299  0.3260  0.4735 
O:  0.4504  0.5545  0.4904 
O:  0.7979  0.5588  0.5894 
O:  0.3463  0.2661  0.2315 
O:  0.3903  0.2866  0.7540 
O:  0.1074  0.4321  0.5090 
H:  0.9905  0.4852  0.5233 
As:  0.8726  0.3259  0.0166 
Zn:  0.2656  0.5058  0.7427 
Ca:  0.8701  0.6740  0.9735 
O:  0.0496  0.4455  0.9904 
O:  0.7021  0.4412  0.0894 
O:  0.1537  0.7339  0.7315 
O:  0.1097  0.7134  0.2540 
O:  0.3926  0.5679  0.0090 
H:  0.5095  0.5148  0.0233 
As:  0.3726  0.1741  0.9834 
Zn:  0.7656  0.9942  0.2573 
Ca:  0.3701  0.8260  0.0265 
O:  0.5496  0.0545  0.0096 
O:  0.2021  0.0588  0.9106 
O:  0.6537  0.7661  0.2685 
O:  0.6097  0.7866  0.7460 
O:  0.8926  0.9321  0.9910 
H:  0.0095  0.9852  0.9767 
As:  0.1274  0.8259  0.4834 
Zn:  0.7344  0.0058  0.7573 
Ca:  0.1299  0.1740  0.5265 
O:  0.9504  0.9455  0.5096 
O:  0.2979  0.9412  0.4106 
O:  0.8463  0.2339  0.7685 
O:  0.8903  0.2134  0.2460 
O:  0.6074  0.0679  0.4910 
H:  0.4905  0.0148  0.4767 
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
A
76
76
76
76
2.585e+39
0.7
4.063e+38
0.1
2.991e+39
0.8
5
B1
77
77
77
78
5.282e+38
0.1
7.262e+38
0.2
1.254e+39
0.4
6
B2
83
83
86
83
2.119e+37
0.0
2.914e+37
0.0
5.033e+37
0.0
7
A
90
90
90
90
3.013e+39
0.8
2.629e+38
0.1
3.276e+39
0.9
8
B1
97
97
97
97
1.215e+39
0.3
1.670e+39
0.5
2.885e+39
0.8
9
B2
97
97
98
99
1.976e+38
0.1
2.717e+38
0.1
4.693e+38
0.1
10
A
102
102
102
102
1.086e+39
0.3
5.171e+38
0.1
1.603e+39
0.4
11
B3
104
106
104
104
2.634e+37
0.0
3.622e+37
0.0
6.255e+37
0.0
12
A
108
108
108
108
2.032e+38
0.1
1.404e+38
0.0
3.436e+38
0.1
13
A
121
121
121
121
8.692e+37
0.0
6.517e+37
0.0
1.521e+38
0.0
14
B1
123
123
123
123
2.758e+38
0.1
3.793e+38
0.1
6.551e+38
0.2
15
B2
128
128
131
128
5.121e+37
0.0
7.041e+37
0.0
1.216e+38
0.0
16
B3
131
131
136
131
1.472e+37
0.0
2.025e+37
0.0
3.497e+37
0.0
17
A
136
136
137
136
1.015e+39
0.3
2.516e+38
0.1
1.267e+39
0.4
18
B1
137
137
139
137
2.973e+37
0.0
4.088e+37
0.0
7.060e+37
0.0
19
B3
144
145
144
144
9.350e+38
0.3
1.286e+39
0.4
2.221e+39
0.6
20
B3
146
150
146
146
3.231e+38
0.1
4.442e+38
0.1
7.673e+38
0.2
21
A
150
150
150
150
5.259e+38
0.1
3.698e+38
0.1
8.957e+38
0.2
22
B1
161
161
161
161
8.133e+38
0.2
1.118e+39
0.3
1.932e+39
0.5
23
B2
163
163
163
163
1.649e+39
0.5
2.267e+39
0.6
3.916e+39
1.1
24
B3
164
167
164
164
25
B1
171
171
171
172
7.816e+38
0.2
1.075e+39
0.3
1.856e+39
0.5
26
B2
172
172
173
172
6.007e+38
0.2
8.259e+38
0.2
1.427e+39
0.4
27
A
176
176
176
176
1.226e+39
0.3
3.269e+37
0.0
1.258e+39
0.4
28
B1
179
179
179
180
1.243e+37
0.0
1.710e+37
0.0
2.953e+37
0.0
29
B3
180
181
180
181
1.433e+39
0.4
1.970e+39
0.5
3.403e+39
0.9
30
B2
181
185
185
185
9.571e+36
0.0
1.316e+37
0.0
2.273e+37
0.0
31
A
185
186
186
188
3.717e+39
1.0
7.780e+37
0.0
3.795e+39
1.1
32
B3
196
197
196
196
5.872e+37
0.0
8.074e+37
0.0
1.395e+38
0.0
33
B2
197
203
199
197
4.909e+38
0.1
6.750e+38
0.2
1.166e+39
0.3
34
B3
204
206
204
204
5.997e+38
0.2
8.245e+38
0.2
1.424e+39
0.4
35
A
206
208
206
206
2.952e+39
0.8
2.057e+39
0.6
5.009e+39
1.4
36
B1
208
214
208
208
5.512e+38
0.2
7.579e+38
0.2
1.309e+39
0.4
37
B2
214
219
214
214
6.820e+38
0.2
9.377e+38
0.3
1.620e+39
0.5
38
B1
219
219
219
220
39
B2
220
220
221
221
1.685e+38
0.0
2.317e+38
0.1
4.002e+38
0.1
40
B3
221
224
237
237
4.985e+38
0.1
6.855e+38
0.2
1.184e+39
0.3
41
B1
237
237
238
238
4.182e+39
1.2
5.751e+39
1.6
9.933e+39
2.8
42
A
238
238
245
257
2.658e+39
0.7
5.116e+37
0.0
2.709e+39
0.8
43
B3
257
257
257
263
1.273e+37
0.0
1.750e+37
0.0
3.024e+37
0.0
44
B3
263
267
263
267
6.548e+38
0.2
9.003e+38
0.3
1.555e+39
0.4
45
B2
267
268
267
268
3.937e+38
0.1
5.413e+38
0.2
9.350e+38
0.3
46
B2
271
271
271
271
7.480e+38
0.2
1.028e+39
0.3
1.776e+39
0.5
47
A
271
271
277
271
3.356e+39
0.9
4.231e+38
0.1
3.780e+39
1.1
48
B1
277
277
283
283
4.561e+37
0.0
6.271e+37
0.0
1.083e+38
0.0
49
A
314
314
314
314
1.257e+40
3.5
8.355e+39
2.3
2.093e+40
5.8
50
B1
317
317
317
317
4.393e+37
0.0
6.040e+37
0.0
1.043e+38
0.0
51
B2
323
323
327
323
1.414e+40
3.9
1.944e+40
5.4
3.359e+40
9.4
52
B3
327
327
329
327
4.614e+37
0.0
6.344e+37
0.0
1.096e+38
0.0
53
A
335
335
335
335
1.121e+40
3.1
6.620e+39
1.8
1.783e+40
5.0
54
B3
344
345
344
344
7.711e+39
2.2
1.060e+40
3.0
1.831e+40
5.1
55
B1
345
347
345
345
2.822e+37
0.0
3.880e+37
0.0
6.701e+37
0.0
56
B3
347
349
347
347
1.799e+39
0.5
2.474e+39
0.7
4.273e+39
1.2
57
A
349
360
349
349
1.033e+40
2.9
1.541e+39
0.4
1.187e+40
3.3
58
B2
360
378
364
360
5.658e+39
1.6
7.780e+39
2.2
1.344e+40
3.8
59
A
380
380
380
380
5.339e+39
1.5
4.178e+38
0.1
5.757e+39
1.6
60
B1
383
383
383
383
3.358e+38
0.1
4.618e+38
0.1
7.976e+38
0.2
61
B2
385
385
386
385
1.186e+39
0.3
1.631e+39
0.5
2.818e+39
0.8
62
B3
386
393
390
386
2.337e+39
0.7
3.214e+39
0.9
5.551e+39
1.5
63
B2
393
406
405
393
3.550e+37
0.0
4.881e+37
0.0
8.431e+37
0.0
64
B2
406
406
407
406
3.062e+39
0.9
4.210e+39
1.2
7.273e+39
2.0
65
B1
407
407
407
407
7.730e+39
2.2
1.063e+40
3.0
1.836e+40
5.1
66
B1
407
409
409
407
2.193e+39
0.6
4.819e+38
0.1
2.675e+39
0.7
67
B1
409
411
414
414
6.904e+36
0.0
9.493e+36
0.0
1.640e+37
0.0
68
B1
414
414
431
431
4.943e+39
1.4
6.797e+39
1.9
1.174e+40
3.3
69
A
431
431
433
433
1.097e+40
3.1
6.407e+39
1.8
1.738e+40
4.9
70
B3
433
433
441
438
4.140e+37
0.0
5.692e+37
0.0
9.832e+37
0.0
71
B2
441
441
442
441
1.483e+38
0.0
2.040e+38
0.1
3.523e+38
0.1
72
B1
442
442
450
442
2.505e+39
0.7
3.444e+39
1.0
5.948e+39
1.7
73
B1
450
450
453
453
3.295e+39
0.9
4.530e+39
1.3
7.824e+39
2.2
74
A
453
453
453
463
4.004e+40
11.2
5.476e+38
0.2
4.059e+40
11.3
75
B2
478
478
479
478
2.867e+39
0.8
3.942e+39
1.1
6.809e+39
1.9
76
B3
484
484
484
484
2.529e+39
0.7
3.478e+39
1.0
6.007e+39
1.7
77
A
530
530
530
530
7.626e+38
0.2
6.701e+37
0.0
8.296e+38
0.2
78
B2
530
530
531
530
3.936e+38
0.1
9.864e+37
0.0
4.922e+38
0.1
79
B1
531
531
531
531
1.561e+38
0.0
2.146e+38
0.1
3.706e+38
0.1
80
B3
531
542
532
545
2.365e+38
0.1
3.252e+38
0.1
5.617e+38
0.2
81
A
742
742
742
742
1.403e+40
3.9
7.463e+39
2.1
2.149e+40
6.0
82
B3
744
748
744
744
6.888e+39
1.9
9.471e+39
2.6
1.636e+40
4.6
83
B2
748
759
756
748
1.062e+39
0.3
1.460e+39
0.4
2.521e+39
0.7
84
B1
759
760
759
760
2.164e+40
6.0
2.976e+40
8.3
5.141e+40
14.3
85
A
760
763
760
760
4.059e+40
11.3
2.070e+39
0.6
4.266e+40
11.9
86
B1
763
765
763
765
1.295e+40
3.6
1.780e+40
5.0
3.075e+40
8.6
87
B3
765
766
765
766
1.518e+40
4.2
2.087e+40
5.8
3.605e+40
10.1
88
B2
766
771
768
771
4.177e+38
0.1
5.743e+38
0.2
9.920e+38
0.3
89
B2
771
773
773
773
3.300e+36
0.0
4.537e+36
0.0
7.837e+36
0.0
90
A
773
775
783
776
2.470e+41
68.9
3.428e+39
1.0
2.504e+41
69.9
91
B3
783
788
788
783
3.357e+39
0.9
4.616e+39
1.3
7.973e+39
2.2
92
B1
788
791
789
791
6.685e+39
1.9
9.192e+39
2.6
1.588e+40
4.4
93
A
791
791
791
804
3.514e+41
98.1
6.938e+39
1.9
3.583e+41
100.0
94
B3
804
809
804
809
8.080e+38
0.2
1.111e+39
0.3
1.919e+39
0.5
95
B2
809
832
832
826
1.178e+39
0.3
1.620e+39
0.5
2.798e+39
0.8
96
B1
832
837
846
834
7.921e+37
0.0
1.089e+38
0.0
1.881e+38
0.1
97
A
967
967
967
967
1.771e+39
0.5
1.198e+39
0.3
2.969e+39
0.8
98
B2
970
970
982
970
5.470e+37
0.0
7.521e+37
0.0
1.299e+38
0.0
99
B3
982
984
982
982
100
B1
984
986
984
984
3.639e+38
0.1
5.004e+38
0.1
8.643e+38
0.2
101
B3
1047
1047
1047
1047
2.920e+39
0.8
4.015e+39
1.1
6.934e+39
1.9
102
B2
1049
1049
1049
1049
1.711e+36
0.0
2.718e+36
0.0
4.430e+36
0.0
103
B1
1049
1049
1049
1053
1.513e+39
0.4
2.080e+39
0.6
3.593e+39
1.0
104
A
1053
1053
1053
1061
5.573e+38
0.2
3.429e+38
0.1
9.002e+38
0.3
105
B2
3044
3044
3051
3044
2.473e+39
0.7
3.400e+39
0.9
5.873e+39
1.6
106
B3
3051
3051
3051
3051
5.749e+38
0.2
7.904e+38
0.2
1.365e+39
0.4
107
A
3051
3061
3056
3051
1.968e+41
54.9
2.400e+40
6.7
2.208e+41
61.6
108
B1
3061
3103
3061
3062
2.042e+40
5.7
2.807e+40
7.8
4.849e+40
13.5
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.