-    PYRARGYRITE     -    Ag3SbS3

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:  161  R3c 
Lattice parameters (Å):  11.0464  11.0464  8.7211 
Angles (°):  90  90  120 

Symmetry (theoretical): 

Space group:  161  R3c 
Lattice parameters (Å):  6.8819  6.8819  6.8819 
Angles (°):  100.49  100.49  100.49 

Cell contents: 

Number of atoms:  14 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Sb:  0.0115  0.0115  0.0115 
Ag:  0.4476  0.2313  0.9200 
S:  0.6047  0.2523  0.2706 
Ag:  0.2313  0.9200  0.4476 
S:  0.2523  0.2706  0.6047 
Sb:  0.5115  0.5115  0.5115 
Ag:  0.4200  0.7313  0.9476 
S:  0.7706  0.7523  0.1047 
Ag:  0.9200  0.4476  0.2313 
S:  0.2706  0.6047  0.2523 
Ag:  0.7313  0.9476  0.4200 
S:  0.7523  0.1047  0.7706 
Ag:  0.9476  0.4200  0.7313 
S:  0.1047  0.7706  0.7523 
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.