-    SIMONITE     -    TlHgAs3S6

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:  14  P2_1/n 
Lattice parameters (Å):  5.9480  11.4040  15.9790 
Angles (°):  90  90.15  90 

Symmetry (theoretical): 

Space group:  14  P2_1/n 
Lattice parameters (Å):  5.6211  10.6045  15.7448 
Angles (°):  90  85.04  90 

Cell contents: 

Number of atoms:  44 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Tl:  0.3551  0.3833  0.3021 
Hg:  0.9708  0.3856  0.0941 
As:  0.0397  0.1365  0.4356 
As:  0.4377  0.1388  0.0891 
As:  0.7219  0.1255  0.2486 
S:  0.4241  0.3434  0.1195 
S:  0.8495  0.1145  0.1073 
S:  0.4369  0.1501  0.4395 
S:  0.9465  0.3491  0.4456 
S:  0.1091  0.1349  0.2870 
S:  0.8675  0.4199  0.2487 
Tl:  0.1449  0.8833  0.1979 
Hg:  0.5292  0.8856  0.4059 
As:  0.4603  0.6365  0.0644 
As:  0.0623  0.6388  0.4109 
As:  0.7781  0.6255  0.2514 
S:  0.0759  0.8434  0.3805 
S:  0.6505  0.6145  0.3927 
S:  0.0631  0.6501  0.0605 
S:  0.5535  0.8491  0.0544 
S:  0.3909  0.6349  0.2130 
S:  0.6325  0.9199  0.2513 
Tl:  0.6449  0.6167  0.6979 
Hg:  0.0292  0.6144  0.9059 
As:  0.9603  0.8635  0.5644 
As:  0.5623  0.8612  0.9109 
As:  0.2781  0.8745  0.7514 
S:  0.5759  0.6566  0.8805 
S:  0.1505  0.8855  0.8927 
S:  0.5631  0.8499  0.5605 
S:  0.0535  0.6509  0.5544 
S:  0.8909  0.8651  0.7130 
S:  0.1325  0.5801  0.7513 
Tl:  0.8551  0.1167  0.8021 
Hg:  0.4708  0.1144  0.5941 
As:  0.5397  0.3635  0.9356 
As:  0.9377  0.3612  0.5891 
As:  0.2219  0.3745  0.7486 
S:  0.9241  0.1566  0.6195 
S:  0.3495  0.3855  0.6073 
S:  0.9369  0.3499  0.9395 
S:  0.4465  0.1509  0.9456 
S:  0.6091  0.3651  0.7870 
S:  0.3675  0.0801  0.7487 
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: 2.7634 0.2050 -0.2560 
0.2296 1.9789 -0.1103 
-0.5631 -0.1776 2.3672 
Eig. Value: 3.0818 1.9171 2.1106 
Hg: 3.1902 0.4806 0.1091 
-0.1040 2.4197 0.3364 
0.1477 -0.3482 2.8963 
Eig. Value: 3.2744 2.3737 2.8581 
As: 2.1682 -0.1415 0.0061 
-1.2403 2.0586 0.4781 
-0.5422 0.4344 4.1259 
Eig. Value: 2.6364 1.4111 4.3052 
As: 2.2623 -0.8877 -0.1354 
-0.6048 2.9375 0.2558 
1.3666 -0.1642 2.2594 
Eig. Value: 1.4143 3.5005 2.5445 
As: 2.2087 0.7371 0.2821 
1.2578 2.9476 -0.1816 
0.5533 -0.1294 2.3898 
Eig. Value: 1.3366 3.6523 2.5572 
S: -2.0061 1.0690 0.1609 
0.2634 -2.7351 -0.2529 
0.1044 -0.1262 -3.0771 
Eig. Value: -1.6110 -3.3358 -2.8715 
S: -2.8061 -0.0946 -0.2423 
0.1833 -1.4771 0.4082 
-0.8629 0.3324 -2.3111 
Eig. Value: -3.1985 -1.3170 -2.0788 
S: -2.5209 0.3841 -0.1651 
1.0531 -1.4961 0.0184 
-0.0950 0.0574 -1.9882 
Eig. Value: -2.9103 -1.1251 -1.9698 
S: -0.7866 0.4330 0.3598 
0.0858 -2.2884 -0.2100 
0.3880 -0.7496 -2.2784 
Eig. Value: -0.6841 -2.8600 -1.8092 
S: -2.1077 -0.2426 -0.4821 
-0.8125 -1.3266 -0.5556 
-0.5773 -0.0720 -2.8557 
Eig. Value: -1.9554 -1.0596 -3.2750 
S: -2.3655 0.7531 0.3629 
0.2642 -3.0192 -0.3749 
0.0806 -0.0382 -1.5281 
Eig. Value: -2.1019 -3.3427 -1.4681 
Tl: 2.7634 -0.2050 -0.2560 
-0.2296 1.9789 0.1103 
-0.5631 0.1776 2.3672 
Eig. Value: 3.0818 1.9171 2.1106 
Hg: 3.1902 -0.4806 0.1091 
0.1039 2.4197 -0.3364 
0.1476 0.3482 2.8963 
Eig. Value: 3.2745 2.3737 2.8581 
As: 2.1682 0.1415 0.0061 
1.2403 2.0586 -0.4781 
-0.5422 -0.4344 4.1259 
Eig. Value: 2.6364 1.4111 4.3052 
As: 2.2623 0.8877 -0.1354 
0.6048 2.9375 -0.2558 
1.3666 0.1642 2.2594 
Eig. Value: 1.4143 3.5005 2.5445 
As: 2.2087 -0.7371 0.2821 
-1.2578 2.9476 0.1816 
0.5533 0.1294 2.3898 
Eig. Value: 1.3366 3.6523 2.5572 
S: -2.0061 -1.0690 0.1609 
-0.2634 -2.7351 0.2529 
0.1044 0.1262 -3.0771 
Eig. Value: -1.6110 -3.3358 -2.8715 
S: -2.8061 0.0946 -0.2423 
-0.1833 -1.4771 -0.4082 
-0.8629 -0.3324 -2.3111 
Eig. Value: -3.1985 -1.3170 -2.0788 
S: -2.5209 -0.3841 -0.1651 
-1.0531 -1.4960 -0.0184 
-0.0950 -0.0574 -1.9882 
Eig. Value: -2.9103 -1.1251 -1.9698 
S: -0.7866 -0.4330 0.3598 
-0.0858 -2.2884 0.2100 
0.3880 0.7496 -2.2784 
Eig. Value: -0.6841 -2.8600 -1.8092 
S: -2.1077 0.2426 -0.4821 
0.8125 -1.3266 0.5556 
-0.5773 0.0720 -2.8557 
Eig. Value: -1.9554 -1.0596 -3.2750 
S: -2.3655 -0.7531 0.3629 
-0.2642 -3.0192 0.3749 
0.0806 0.0382 -1.5281 
Eig. Value: -2.1019 -3.3427 -1.4681 
Tl: 2.7634 0.2050 -0.2560 
0.2296 1.9789 -0.1103 
-0.5631 -0.1776 2.3672 
Eig. Value: 3.0818 1.9171 2.1106 
Hg: 3.1902 0.4806 0.1091 
-0.1040 2.4197 0.3364 
0.1477 -0.3482 2.8963 
Eig. Value: 3.2744 2.3737 2.8581 
As: 2.1682 -0.1415 0.0061 
-1.2403 2.0586 0.4781 
-0.5422 0.4344 4.1259 
Eig. Value: 2.6364 1.4111 4.3052 
As: 2.2623 -0.8877 -0.1354 
-0.6048 2.9375 0.2558 
1.3666 -0.1642 2.2594 
Eig. Value: 1.4143 3.5005 2.5445 
As: 2.2087 0.7371 0.2821 
1.2578 2.9476 -0.1816 
0.5533 -0.1294 2.3898 
Eig. Value: 1.3366 3.6523 2.5572 
S: -2.0061 1.0690 0.1609 
0.2634 -2.7351 -0.2529 
0.1044 -0.1262 -3.0771 
Eig. Value: -1.6110 -3.3358 -2.8715 
S: -2.8061 -0.0946 -0.2423 
0.1833 -1.4771 0.4082 
-0.8629 0.3324 -2.3111 
Eig. Value: -3.1985 -1.3170 -2.0788 
S: -2.5209 0.3841 -0.1651 
1.0531 -1.4960 0.0184 
-0.0950 0.0574 -1.9882 
Eig. Value: -2.9103 -1.1251 -1.9698 
S: -0.7866 0.4330 0.3598 
0.0858 -2.2884 -0.2100 
0.3880 -0.7496 -2.2784 
Eig. Value: -0.6841 -2.8600 -1.8092 
S: -2.1077 -0.2426 -0.4821 
-0.8125 -1.3266 -0.5556 
-0.5773 -0.0720 -2.8557 
Eig. Value: -1.9554 -1.0596 -3.2750 
S: -2.3655 0.7531 0.3629 
0.2642 -3.0192 -0.3749 
0.0806 -0.0382 -1.5281 
Eig. Value: -2.1019 -3.3427 -1.4681 
Tl: 2.7634 -0.2050 -0.2560 
-0.2296 1.9789 0.1103 
-0.5631 0.1776 2.3672 
Eig. Value: 3.0818 1.9171 2.1106 
Hg: 3.1902 -0.4806 0.1091 
0.1039 2.4197 -0.3364 
0.1476 0.3482 2.8963 
Eig. Value: 3.2745 2.3737 2.8581 
As: 2.1682 0.1415 0.0061 
1.2403 2.0586 -0.4781 
-0.5422 -0.4344 4.1259 
Eig. Value: 2.6364 1.4111 4.3052 
As: 2.2623 0.8877 -0.1354 
0.6048 2.9375 -0.2558 
1.3666 0.1642 2.2594 
Eig. Value: 1.4143 3.5005 2.5445 
As: 2.2087 -0.7371 0.2821 
-1.2578 2.9476 0.1816 
0.5533 0.1294 2.3898 
Eig. Value: 1.3366 3.6523 2.5572 
S: -2.0061 -1.0690 0.1609 
-0.2634 -2.7351 0.2529 
0.1044 0.1262 -3.0771 
Eig. Value: -1.6110 -3.3358 -2.8715 
S: -2.8061 0.0946 -0.2423 
-0.1833 -1.4771 -0.4082 
-0.8629 -0.3324 -2.3111 
Eig. Value: -3.1985 -1.3170 -2.0788 
S: -2.5209 -0.3841 -0.1651 
-1.0531 -1.4960 -0.0184 
-0.0950 -0.0574 -1.9882 
Eig. Value: -2.9103 -1.1251 -1.9698 
S: -0.7866 -0.4330 0.3598 
-0.0858 -2.2884 0.2100 
0.3880 0.7496 -2.2784 
Eig. Value: -0.6841 -2.8600 -1.8092 
S: -2.1077 0.2426 -0.4821 
0.8125 -1.3266 0.5556 
-0.5773 0.0720 -2.8557 
Eig. Value: -1.9554 -1.0596 -3.2750 
S: -2.3655 -0.7531 0.3629 
-0.2642 -3.0192 0.3749 
0.0806 0.0382 -1.5281 
Eig. Value: -2.1019 -3.3427 -1.4681 
Atom type 

Dielectric tensors: 

 
Ɛ12.0769 0.0000 0.7210 
0.0000 11.2439 0.0000 
0.7210 0.0000 13.6074 
Eig. Value: 11.7907 11.2439 13.8935 
Refractive index (N): 3.4752 0.0000 0.8491 
0.0000 3.3532 0.0000 
0.8491 0.0000 3.6888 
Eig. Value: 3.4338 3.3532 3.7274 
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