-    DIAMOND (8H)     -    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:  194  P6_3/mmc 
Lattice parameters (Å):       
Angles (°):  90  90  120 

Symmetry (theoretical): 

Space group:  194  P6_3/mmc 
Lattice parameters (Å):  2.4799  2.4799  16.2822 
Angles (°):  90  90  120 

Cell contents: 

Number of atoms:  16 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

C:  0.0000  0.0000  0.0467 
C:  0.3333  0.6667  0.0779 
C:  0.3333  0.6667  0.1712 
C:  0.3333  0.6667  0.7974 
C:  0.0000  0.0000  0.5467 
C:  0.6667  0.3333  0.5779 
C:  0.6667  0.3333  0.6712 
C:  0.6667  0.3333  0.2974 
C:  0.0000  0.0000  0.9533 
C:  0.6667  0.3333  0.9221 
C:  0.6667  0.3333  0.8288 
C:  0.6667  0.3333  0.2026 
C:  0.0000  0.0000  0.4533 
C:  0.3333  0.6667  0.4221 
C:  0.3333  0.6667  0.3288 
C:  0.3333  0.6667  0.7026 
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
E2u
229
229
229
229
5.297e+36
0.0
4.659e+36
0.0
9.956e+36
0.0
5
E2u
229
229
229
229
6
E2g
233
233
233
233
8.163e+38
0.3
1.122e+39
0.4
1.938e+39
0.7
7
E2g
233
233
233
233
8.131e+38
0.3
6.103e+38
0.2
1.423e+39
0.5
8
B1g
378
378
378
378
2.590e+38
0.1
1.941e+38
0.1
4.531e+38
0.2
9
B2u
382
382
382
382
3.459e+37
0.0
3.639e+37
0.0
7.098e+37
0.0
10
E1g
404
404
404
404
1.525e+39
0.5
2.217e+39
0.8
3.742e+39
1.3
11
E1g
404
404
404
404
1.528e+39
0.5
1.978e+39
0.7
3.506e+39
1.2
12
E1u
416
416
416
416
13
E1u
416
416
416
416
3.549e+36
0.0
1.843e+36
0.0
5.392e+36
0.0
14
E2u
512
512
512
512
15
E2u
512
512
512
512
16
E2g
518
518
518
518
2.674e+38
0.1
3.279e+38
0.1
5.953e+38
0.2
17
E2g
518
518
518
518
2.719e+38
0.1
2.470e+38
0.1
5.189e+38
0.2
18
E1g
548
548
548
548
4.553e+38
0.2
7.460e+38
0.3
1.201e+39
0.4
19
E1g
549
549
549
549
4.534e+38
0.2
5.006e+38
0.2
9.541e+38
0.3
20
A2u
714
714
714
714
1.114e+38
0.0
1.177e+38
0.0
2.292e+38
0.1
21
A1g
719
719
719
719
4.495e+39
1.5
6.939e+38
0.2
5.189e+39
1.8
22
B2u
970
970
970
970
8.656e+36
0.0
1.124e+37
0.0
1.990e+37
0.0
23
B1g
971
971
971
971
4.064e+38
0.1
1.141e+38
0.0
5.204e+38
0.2
24
A1g
1087
1087
1087
1087
1.772e+40
6.0
4.418e+39
1.5
2.214e+40
7.5
25
E1u
1239
1239
1239
1239
26
E1u
1240
1240
1240
1240
27
E2g
1245
1245
1245
1245
1.816e+40
6.1
2.484e+40
8.4
4.300e+40
14.6
28
E2g
1245
1245
1245
1245
1.810e+40
6.1
1.371e+40
4.6
3.181e+40
10.8
29
E2u
1258
1258
1258
1258
30
E2u
1258
1258
1258
1258
31
A2u
1272
1272
1272
1272
3.898e+37
0.0
5.111e+37
0.0
9.009e+37
0.0
32
E1u
1280
1280
1280
1280
33
E1u
1280
1280
1280
1280
34
E1g
1285
1285
1285
1285
4.504e+38
0.2
4.897e+38
0.2
9.401e+38
0.3
35
E1g
1285
1285
1285
1285
4.272e+38
0.1
7.012e+38
0.2
1.128e+39
0.4
36
B2u
1299
1299
1299
1299
3.424e+37
0.0
5.154e+37
0.0
8.578e+37
0.0
37
B1g
1315
1315
1315
1315
2.251e+38
0.1
1.462e+38
0.0
3.713e+38
0.1
38
E2g
1318
1318
1318
1318
1.332e+41
45.1
1.209e+41
40.9
2.540e+41
86.0
39
E2g
1318
1318
1318
1318
1.332e+41
45.1
1.622e+41
54.9
2.955e+41
100.0
40
E2u
1319
1319
1319
1319
41
E2u
1319
1319
1319
1319
42
A1g
1320
1320
1320
1320
1.565e+41
53.0
1.067e+41
36.1
2.632e+41
89.1
43
B2u
1332
1332
1332
1332
1.003e+38
0.0
1.426e+38
0.0
2.430e+38
0.1
44
E1g
1336
1336
1336
1336
7.173e+40
24.3
9.857e+40
33.4
1.703e+41
57.6
45
E1g
1336
1336
1336
1336
7.176e+40
24.3
9.856e+40
33.4
1.703e+41
57.6
46
A1g
1337
1337
1337
1337
1.151e+41
38.9
8.628e+40
29.2
2.013e+41
68.1
47
B1g
1341
1341
1341
1341
1.904e+38
0.1
1.396e+38
0.0
3.300e+38
0.1
48
A2u
1344
1344
1344
1344
8.523e+37
0.0
1.374e+38
0.0
2.227e+38
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.