-    STIBNITE     -    Sb2S3

 

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):  11.2820  3.8296  11.2250 
Angles (°):  90  90  90 

Symmetry (theoretical): 

Space group:  62  Pnma 
Lattice parameters (Å):  11.5378  3.8180  11.0094 
Angles (°):  90  90  90 

Cell contents: 

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

Atomic positions (theoretical):

Sb:  0.4726  0.2500  0.3258 
Sb:  0.3534  0.7500  0.0338 
S:  0.2971  0.2500  0.1895 
S:  0.5467  0.7500  0.1244 
S:  0.3775  0.7500  0.4393 
Sb:  0.0274  0.7500  0.8258 
Sb:  0.1466  0.2500  0.5338 
S:  0.2029  0.7500  0.6895 
S:  0.9533  0.2500  0.6244 
S:  0.1225  0.2500  0.9393 
Sb:  0.5274  0.7500  0.6742 
Sb:  0.6466  0.2500  0.9662 
S:  0.7029  0.7500  0.8105 
S:  0.4533  0.2500  0.8756 
S:  0.6225  0.2500  0.5607 
Sb:  0.9726  0.2500  0.1742 
Sb:  0.8534  0.7500  0.4662 
S:  0.7971  0.2500  0.3105 
S:  0.0467  0.7500  0.3756 
S:  0.8775  0.7500  0.0607 
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.
 

Dielectric Properties 


We define:

  • The Born effective charges, also called dynamical charges, are tensors that correspond to the energy derivative with respect to atomic displacements and electric fields or, equivalently, to the change in atomic force due to an electric field: The sum of the Born effective charges of all nuclei in one cell must vanish, element by element, along each of the three directions of the space.
  • The dielectric tensors are the energy derivative with respect to two electric fields. They also relate the induced polarization to the external electric field.

Born effective charges (Z): 

Sb: 1.8915 0.0000 0.0972 
-0.0000 5.5089 -0.0000 
1.7235 -0.0000 6.2392 
Eig. Value: 1.7085 5.5089 6.4221 
Sb: 3.0055 0.0000 -0.3875 
0.0000 6.6779 -0.0000 
-0.4868 -0.0000 4.0289 
Eig. Value: 2.8442 6.6779 4.1902 
S: -1.2445 0.0000 0.0529 
-0.0000 -3.6101 -0.0000 
-1.1447 -0.0000 -3.3160 
Eig. Value: -1.1094 -3.6101 -3.4510 
S: -1.9957 -0.0000 0.8313 
0.0000 -3.9097 0.0000 
0.8071 0.0000 -3.3363 
Eig. Value: -1.6075 -3.9097 -3.7244 
S: -1.6568 -0.0000 0.1625 
0.0000 -4.6671 0.0000 
0.1942 0.0000 -3.6159 
Eig. Value: -1.6407 -4.6671 -3.6320 
Sb: 1.8915 0.0000 -0.0972 
0.0000 5.5089 -0.0000 
-1.7235 -0.0000 6.2392 
Eig. Value: 1.7085 5.5089 6.4221 
Sb: 3.0055 0.0000 0.3875 
-0.0000 6.6779 0.0000 
0.4868 -0.0000 4.0289 
Eig. Value: 2.8442 6.6779 4.1902 
S: -1.2445 -0.0000 -0.0529 
0.0000 -3.6101 0.0000 
1.1447 0.0000 -3.3160 
Eig. Value: -1.1094 -3.6101 -3.4510 
S: -1.9957 0.0000 -0.8313 
-0.0000 -3.9097 -0.0000 
-0.8071 -0.0000 -3.3363 
Eig. Value: -1.6075 -3.9097 -3.7244 
S: -1.6568 -0.0000 -0.1625 
0.0000 -4.6671 -0.0000 
-0.1942 -0.0000 -3.6159 
Eig. Value: -1.6407 -4.6671 -3.6320 
Sb: 1.8915 -0.0000 0.0972 
-0.0000 5.5089 -0.0000 
1.7235 -0.0000 6.2392 
Eig. Value: 1.7085 5.5089 6.4221 
Sb: 3.0055 0.0000 -0.3875 
0.0000 6.6779 -0.0000 
-0.4868 -0.0000 4.0289 
Eig. Value: 2.8442 6.6779 4.1902 
S: -1.2445 -0.0000 0.0529 
-0.0000 -3.6101 -0.0000 
-1.1447 -0.0000 -3.3160 
Eig. Value: -1.1094 -3.6101 -3.4510 
S: -1.9957 -0.0000 0.8313 
-0.0000 -3.9097 0.0000 
0.8071 0.0000 -3.3363 
Eig. Value: -1.6075 -3.9097 -3.7244 
S: -1.6568 0.0000 0.1625 
0.0000 -4.6671 0.0000 
0.1942 0.0000 -3.6159 
Eig. Value: -1.6407 -4.6671 -3.6320 
Sb: 1.8915 0.0000 -0.0972 
-0.0000 5.5089 0.0000 
-1.7235 0.0000 6.2392 
Eig. Value: 1.7085 5.5089 6.4221 
Sb: 3.0055 -0.0000 0.3875 
-0.0000 6.6779 0.0000 
0.4868 0.0000 4.0289 
Eig. Value: 2.8442 6.6779 4.1902 
S: -1.2445 0.0000 -0.0529 
0.0000 -3.6101 -0.0000 
1.1447 -0.0000 -3.3160 
Eig. Value: -1.1094 -3.6101 -3.4510 
S: -1.9957 0.0000 -0.8313 
0.0000 -3.9097 0.0000 
-0.8071 0.0000 -3.3363 
Eig. Value: -1.6075 -3.9097 -3.7244 
S: -1.6568 -0.0000 -0.1625 
0.0000 -4.6671 0.0000 
-0.1942 -0.0000 -3.6159 
Eig. Value: -1.6407 -4.6671 -3.6320 
Atom type 

Dielectric tensors: 

 
Ɛ8.9401 0.0000 0.0000 
0.0000 16.3065 0.0000 
0.0000 0.0000 14.3841 
Eig. Value: 8.9401 16.3065 14.3841 
Refractive index (N): 2.9900 0.0000 0.0000 
0.0000 4.0381 0.0000 
0.0000 0.0000 3.7926 
Eig. Value: 2.9900 4.0381 3.7926 
Ɛ00.0000 0.0000 0.0000 
0.0000 0.0000 0.0000 
0.0000 0.0000 0.0000 
Eig. Value: 0.0000 0.0000 0.0000