-    DIAMOND (10HS)     -    C

 

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:  187  P6-m2 
Lattice parameters (Å):       
Angles (°):  90  90  120 

Symmetry (theoretical): 

Space group:  187  P6-m2 
Lattice parameters (Å):  2.4819  2.4819  20.4309 
Angles (°):  90  90  120 

Cell contents: 

Number of atoms:  20 
Number of atom types:  1 
Chemical composition:  0 

Atomic positions (theoretical):

C:  0.0000  0.0000  0.9990 
C:  0.0000  0.0000  0.0747 
C:  0.3333  0.6667  0.0998 
C:  0.3333  0.6667  0.1743 
C:  0.6667  0.3333  0.1992 
C:  0.6667  0.3333  0.2737 
C:  0.0000  0.0000  0.2987 
C:  0.0000  0.0000  0.3744 
C:  0.6667  0.3333  0.3995 
C:  0.6667  0.3333  0.4739 
C:  0.3333  0.6667  0.4990 
C:  0.3333  0.6667  0.5747 
C:  0.6667  0.3333  0.5998 
C:  0.6667  0.3333  0.6742 
C:  0.0000  0.0000  0.6993 
C:  0.0000  0.0000  0.7750 
C:  0.6667  0.3333  0.8001 
C:  0.6667  0.3333  0.8746 
C:  0.3333  0.6667  0.8995 
C:  0.3333  0.6667  0.9740 
Atom type  X  Y  Z 

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
E''
186
186
186
186
1.604e+37
0.0
1.412e+37
0.0
3.017e+37
0.0
5
E''
186
186
186
186
1.329e+37
0.0
2.074e+37
0.0
3.403e+37
0.0
6
E'
187
187
187
187
1.216e+38
0.1
1.189e+38
0.1
2.405e+38
0.1
7
E'
187
187
187
187
4.334e+36
0.0
3.232e+36
0.0
7.566e+36
0.0
8
A''2
305
305
305
305
5.386e+37
0.0
2.781e+37
0.0
8.166e+37
0.0
9
A'1
306
306
306
306
3.477e+39
2.0
7.253e+38
0.4
4.203e+39
2.4
10
E''
340
340
340
340
1.522e+37
0.0
1.032e+37
0.0
2.554e+37
0.0
11
E''
340
340
340
340
1.146e+37
0.0
1.887e+37
0.0
3.033e+37
0.0
12
E'
350
350
350
350
5.323e+36
0.0
6.206e+36
0.0
1.153e+37
0.0
13
E'
350
350
350
350
1.034e+37
0.0
7.738e+36
0.0
1.808e+37
0.0
14
E''
454
454
454
454
5.858e+37
0.0
9.007e+37
0.1
1.486e+38
0.1
15
E''
454
454
454
454
1.115e+38
0.1
7.243e+37
0.0
1.839e+38
0.1
16
E'
465
465
465
465
9.803e+37
0.1
1.182e+38
0.1
2.163e+38
0.1
17
E'
465
465
465
465
2.243e+37
0.0
1.695e+37
0.0
3.938e+37
0.0
18
E''
525
525
525
525
1.656e+37
0.0
2.698e+37
0.0
4.354e+37
0.0
19
E''
525
525
525
525
1.698e+37
0.0
1.870e+37
0.0
3.569e+37
0.0
20
E'
527
527
527
527
1.260e+37
0.0
1.123e+37
0.0
2.383e+37
0.0
21
E'
527
527
527
527
22
E''
548
548
548
548
1.177e+37
0.0
2.974e+36
0.0
1.474e+37
0.0
23
E''
548
548
548
548
3.812e+36
0.0
5.166e+36
0.0
8.978e+36
0.0
24
A''2
586
586
586
586
3.016e+37
0.0
4.964e+37
0.0
7.980e+37
0.0
25
A'1
591
591
591
591
4.710e+37
0.0
3.885e+37
0.0
8.595e+37
0.0
26
A''2
824
824
824
824
27
A'1
829
829
829
829
1.882e+39
1.1
1.536e+38
0.1
2.036e+39
1.2
28
A''2
1001
1001
1001
1001
3.407e+36
0.0
1.297e+36
0.0
4.705e+36
0.0
29
A'1
1001
1001
1001
1001
5.163e+39
3.0
5.439e+38
0.3
5.706e+39
3.3
30
A'1
1077
1077
1077
1077
3.110e+39
1.8
3.719e+38
0.2
3.482e+39
2.0
31
E'
1231
1231
1231
1231
1.667e+39
1.0
2.289e+39
1.3
3.957e+39
2.3
32
E'
1231
1231
1231
1231
1.512e+39
0.9
1.134e+39
0.7
2.647e+39
1.5
33
E'
1239
1239
1239
1239
5.856e+39
3.4
8.041e+39
4.6
1.390e+40
8.0
34
E'
1239
1239
1239
1239
5.291e+39
3.0
3.968e+39
2.3
9.259e+39
5.3
35
E''
1240
1240
1240
1240
1.163e+38
0.1
1.806e+38
0.1
2.969e+38
0.2
36
E''
1240
1240
1240
1240
1.315e+38
0.1
1.360e+38
0.1
2.675e+38
0.2
37
E'
1256
1256
1256
1256
1.200e+40
6.9
1.647e+40
9.5
2.846e+40
16.4
38
E'
1256
1256
1256
1256
1.074e+40
6.2
8.054e+39
4.6
1.879e+40
10.8
39
E''
1267
1267
1267
1267
2.851e+38
0.2
3.739e+38
0.2
6.590e+38
0.4
40
E''
1267
1267
1267
1267
2.992e+38
0.2
4.205e+38
0.2
7.196e+38
0.4
41
A''2
1269
1269
1269
1269
42
A'1
1290
1290
1290
1290
2.583e+40
14.9
1.599e+40
9.2
4.182e+40
24.1
43
E'
1290
1290
1290
1290
5.100e+40
29.4
4.672e+40
26.9
9.772e+40
56.2
44
E'
1290
1290
1290
1290
5.324e+40
30.6
6.489e+40
37.4
1.181e+41
68.0
45
A''2
1291
1291
1291
1291
1.846e+36
0.0
1.742e+36
0.0
3.588e+36
0.0
46
E''
1293
1293
1293
1293
4.326e+37
0.0
5.288e+37
0.0
9.614e+37
0.1
47
E''
1293
1293
1293
1293
9.287e+37
0.1
4.777e+37
0.0
1.406e+38
0.1
48
A'1
1306
1306
1306
1306
1.950e+40
11.2
1.255e+40
7.2
3.205e+40
18.4
49
A'1
1318
1318
1318
1318
1.937e+40
11.2
1.338e+40
7.7
3.276e+40
18.9
50
E''
1319
1319
1319
1319
1.378e+38
0.1
2.292e+38
0.1
3.670e+38
0.2
51
E''
1319
1319
1319
1319
1.442e+38
0.1
1.415e+38
0.1
2.858e+38
0.2
52
A''2
1319
1319
1319
1319
7.977e+36
0.0
3.447e+36
0.0
1.142e+37
0.0
53
E'
1320
1320
1320
1320
1.143e+40
6.6
1.571e+40
9.0
2.714e+40
15.6
54
E'
1320
1320
1320
1320
1.047e+40
6.0
7.853e+39
4.5
1.832e+40
10.5
55
A'1
1322
1322
1322
1322
1.011e+41
58.2
7.264e+40
41.8
1.737e+41
100.0
56
E''
1331
1331
1331
1331
3.932e+40
22.6
4.348e+40
25.0
8.281e+40
47.7
57
E''
1331
1331
1331
1331
3.932e+40
22.6
6.466e+40
37.2
1.040e+41
59.9
58
A''2
1334
1334
1334
1334
2.682e+37
0.0
1.018e+37
0.0
3.700e+37
0.0
59
A'1
1337
1337
1337
1337
3.080e+40
17.7
2.309e+40
13.3
5.389e+40
31.0
60
A''2
1342
1342
1342
1342
3.615e+36
0.0
2.323e+36
0.0
5.938e+36
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.