-    WEISSBERGITE     -    TlSbS2

The crystal structure is fully relaxed (both unit cell parameters and atomic positions under symmetry constraints) starting from an experimental structure similar to the one reported in 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:  P-1 
Lattice parameters (Å):  6.1230  6.2930  11.8380 
Angles (°):  101.34  98.39  103.21 

Symmetry (theoretical): 

Space group:  P-1 
Lattice parameters (Å):  5.5975  5.8973  10.8039 
Angles (°):  104.95  90.49  106.52 

Cell contents: 

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

Atomic positions (theoretical):

Tl:  0.5801  0.2629  0.6645 
Tl:  0.0799  0.2678  0.9152 
Sb:  0.5978  0.2351  0.1603 
Sb:  0.0996  0.2351  0.4096 
S:  0.4310  0.7847  0.0939 
S:  0.0676  0.2404  0.1617 
S:  0.5753  0.2454  0.4065 
S:  0.9354  0.7842  0.3451 
Tl:  0.4199  0.7371  0.3355 
Tl:  0.9201  0.7322  0.0848 
Sb:  0.4022  0.7649  0.8397 
Sb:  0.9004  0.7649  0.5904 
S:  0.5690  0.2153  0.9061 
S:  0.9324  0.7596  0.8383 
S:  0.4247  0.7546  0.5935 
S:  0.0646  0.2158  0.6549 
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): 

Tl: 1.8794 0.0302 0.0377 
-0.0423 1.9086 -0.0137 
-0.0782 -0.0374 1.9947 
Eig. Value: 1.8726 1.9058 2.0043 
Tl: 2.7520 -0.0519 -0.0607 
-0.0499 2.6808 0.0286 
-0.0319 -0.0213 2.8868 
Eig. Value: 2.7640 2.6528 2.9028 
Sb: 5.1010 0.0865 -0.1431 
0.1782 4.9125 0.0091 
-0.0064 -0.0573 5.2721 
Eig. Value: 5.1277 4.8438 5.3139 
Sb: 5.9197 0.1835 0.0845 
0.0206 5.7865 -0.0331 
-0.1048 -0.0020 5.9419 
Eig. Value: 5.9825 5.7307 5.9350 
S: -1.6304 -0.0093 0.1781 
0.1725 -1.7241 0.0614 
0.0563 0.0378 -1.7152 
Eig. Value: -1.5064 -1.7649 -1.7985 
S: -3.4675 -0.1578 0.1058 
-0.2108 -3.2217 -0.1177 
0.0007 0.1103 -3.5758 
Eig. Value: -3.5264 -3.1213 -3.6174 
S: -6.7554 -0.0941 -0.0328 
0.1670 -6.7248 0.1243 
0.1709 -0.0566 -6.7987 
Eig. Value: -6.6642 -6.7649 -6.8498 
S: -3.8784 0.0108 -0.0234 
-0.0721 -3.7476 -0.0591 
0.0042 0.0539 -4.0031 
Eig. Value: -3.8844 -3.7407 -4.0039 
Tl: 2.0156 -0.0143 0.0032 
-0.0246 2.0280 -0.0025 
-0.0571 -0.0499 2.1547 
Eig. Value: 1.9928 2.0420 2.1635 
Tl: 2.7121 -0.0426 -0.1016 
-0.0592 2.7027 0.0155 
-0.0424 -0.0336 2.8869 
Eig. Value: 2.7458 2.6427 2.9131 
Sb: 5.1301 0.1546 -0.1932 
0.1482 5.0193 -0.0741 
-0.0379 -0.0252 5.2286 
Eig. Value: 5.3561 4.9111 5.1107 
Sb: 5.6479 0.2485 -0.0038 
0.0387 5.5781 -0.0325 
-0.0714 0.0811 5.6999 
Eig. Value: 5.7644 5.4578 5.7037 
S: -2.5146 -0.1049 0.1652 
-0.1389 -2.4775 -0.0949 
0.0252 0.1170 -2.7294 
Eig. Value: -2.5806 -2.3643 -2.7766 
S: -4.1902 -0.1180 0.1108 
-0.2471 -4.4141 0.0114 
-0.0421 -0.1870 -4.5038 
Eig. Value: -4.0754 -4.5754 -4.4573 
S: -6.2194 -0.2151 -0.0578 
0.0178 -5.9556 0.1072 
0.1058 -0.0223 -6.1981 
Eig. Value: -6.2709 -5.9189 -6.1832 
S: -2.5019 0.0940 -0.0688 
0.1019 -2.3511 0.0702 
0.1090 0.0927 -2.5415 
Eig. Value: -2.5395 -2.2774 -2.5776 
Atom type 

Dielectric tensors: 

 
Ɛ6.8164 0.3669 0.3983 
0.3669 8.8674 2.7094 
0.3983 2.7094 3.7242 
Eig. Value: 6.7535 10.1058 2.5487 
Refractive index (N): 2.6108 0.6058 0.6311 
0.6058 2.9778 1.6460 
0.6311 1.6460 1.9298 
Eig. Value: 2.5987 3.1790 1.5965 
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