-    ANTIMONSELITE     -    Sb2Se3

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:  62  Pnma 
Lattice parameters (Å):  6.2411  2.1093  6.1639 
Angles (°):  90.0  90.0  90.0 

Symmetry (theoretical): 

Space group:  62  Pnma 
Lattice parameters (Å):  12.2729  3.9370  11.3329 
Angles (°):  90.0  90.0  90.0 

Cell contents: 

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

Atomic positions (theoretical):

Sb:  0.5394  0.2500  0.1700 
Sb:  0.6424  0.7500  0.4670 
Se:  0.6328  0.7500  0.0466 
Se:  0.7100  0.2500  0.3115 
Se:  0.4522  0.7500  0.3671 
Sb:  0.9606  0.7500  0.6700 
Sb:  0.8576  0.2500  0.9670 
Se:  0.8672  0.2500  0.5466 
Se:  0.7900  0.7500  0.8115 
Se:  0.0478  0.2500  0.8671 
Sb:  0.4606  0.7500  0.8300 
Sb:  0.3576  0.2500  0.5330 
Se:  0.3672  0.2500  0.9534 
Se:  0.2900  0.7500  0.6885 
Se:  0.5478  0.2500  0.6329 
Sb:  0.0394  0.2500  0.3300 
Sb:  0.1424  0.7500  0.0330 
Se:  0.1328  0.7500  0.4534 
Se:  0.2100  0.2500  0.1885 
Se:  0.9522  0.7500  0.1329 
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: 1.2588 0.0000 -0.2062 
0.0000 5.5040 -0.0000 
1.4512 -0.0000 7.2610 
Eig. Value: 1.1950 5.5040 7.3249 
Sb: 2.3776 0.0000 -0.4596 
-0.0000 7.2038 -0.0000 
-0.4308 -0.0000 3.8458 
Eig. Value: 2.2532 7.2038 3.9703 
Se: -0.7170 -0.0000 0.4450 
-0.0000 -4.9904 0.0000 
0.3799 0.0000 -4.2223 
Eig. Value: -0.6691 -4.9904 -4.2702 
Se: -1.2737 -0.0000 0.0675 
0.0000 -3.7274 0.0000 
-1.4241 0.0000 -3.1257 
Eig. Value: -1.0519 -3.7274 -3.3475 
Se: -1.6457 -0.0000 1.1506 
-0.0000 -3.9900 0.0000 
1.2116 -0.0000 -3.7588 
Eig. Value: -1.1175 -3.9900 -4.2870 
Sb: 1.2588 -0.0000 0.2062 
-0.0000 5.5040 -0.0000 
-1.4512 -0.0000 7.2610 
Eig. Value: 1.1950 5.5040 7.3249 
Sb: 2.3776 0.0000 0.4596 
0.0000 7.2038 -0.0000 
0.4308 -0.0000 3.8458 
Eig. Value: 2.2532 7.2038 3.9703 
Se: -0.7170 0.0000 -0.4450 
0.0000 -4.9904 0.0000 
-0.3799 0.0000 -4.2223 
Eig. Value: -0.6691 -4.9904 -4.2702 
Se: -1.2737 0.0000 -0.0675 
0.0000 -3.7274 -0.0000 
1.4241 0.0000 -3.1257 
Eig. Value: -1.0519 -3.7274 -3.3475 
Se: -1.6457 0.0000 -1.1506 
0.0000 -3.9900 0.0000 
-1.2116 -0.0000 -3.7588 
Eig. Value: -1.1175 -3.9900 -4.2870 
Sb: 1.2588 -0.0000 -0.2062 
-0.0000 5.5040 0.0000 
1.4512 0.0000 7.2610 
Eig. Value: 1.1950 5.5040 7.3249 
Sb: 2.3776 -0.0000 -0.4596 
0.0000 7.2038 -0.0000 
-0.4308 0.0000 3.8458 
Eig. Value: 2.2532 7.2038 3.9703 
Se: -0.7170 0.0000 0.4450 
0.0000 -4.9904 -0.0000 
0.3799 -0.0000 -4.2223 
Eig. Value: -0.6691 -4.9904 -4.2702 
Se: -1.2737 0.0000 0.0675 
-0.0000 -3.7274 -0.0000 
-1.4241 -0.0000 -3.1257 
Eig. Value: -1.0519 -3.7274 -3.3475 
Se: -1.6457 0.0000 1.1506 
-0.0000 -3.9900 -0.0000 
1.2116 0.0000 -3.7588 
Eig. Value: -1.1175 -3.9900 -4.2870 
Sb: 1.2588 0.0000 0.2062 
-0.0000 5.5040 0.0000 
-1.4512 0.0000 7.2610 
Eig. Value: 1.1950 5.5040 7.3249 
Sb: 2.3776 -0.0000 0.4596 
-0.0000 7.2038 0.0000 
0.4308 0.0000 3.8458 
Eig. Value: 2.2532 7.2038 3.9703 
Se: -0.7170 -0.0000 -0.4450 
-0.0000 -4.9904 -0.0000 
-0.3799 -0.0000 -4.2223 
Eig. Value: -0.6691 -4.9904 -4.2702 
Se: -1.2737 0.0000 -0.0675 
-0.0000 -3.7274 -0.0000 
1.4241 -0.0000 -3.1257 
Eig. Value: -1.0519 -3.7274 -3.3475 
Se: -1.6457 -0.0000 -1.1506 
0.0000 -3.9900 -0.0000 
-1.2116 -0.0000 -3.7588 
Eig. Value: -1.1175 -3.9900 -4.2870 
Atom type 

Dielectric tensors: 

 
Ɛ12.5518 0.0000 0.0000 
0.0000 21.4786 0.0000 
0.0000 0.0000 20.4180 
Eig. Value: 12.5518 21.4786 20.4180 
Refractive index (N): 3.5429 -0.0000 -0.0000 
-0.0000 4.6345 -0.0000 
-0.0000 -0.0000 4.5186 
Eig. Value: 3.5429 4.6345 4.5186 
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