-    DISTHENE     -    Al2SiO5

Theoretical atomic positions and lattice parameters 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:  P-1 
Lattice parameters (Å):  7.7930  7.8974  5.5558 
Angles (°):  90.0  101.1  106.0 

Symmetry (theoretical): 

Space group:  P-1 
Lattice parameters (Å):  7.1262  7.8520  5.5724 
Angles (°):  90.0  101.1  106.0 

Cell contents: 

Number of atoms:  32 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Al:  0.3254  0.7040  0.4582 
Al:  0.2974  0.6989  0.9505 
Al:  0.0998  0.3862  0.6403 
Al:  0.1120  0.9175  0.1649 
Si:  0.2962  0.0649  0.7066 
Si:  0.2910  0.3317  0.1892 
O:  0.1095  0.1468  0.1288 
O:  0.1230  0.6856  0.1812 
O:  0.2747  0.4545  0.9547 
O:  0.2831  0.9354  0.9353 
O:  0.1084  0.1520  0.6669 
O:  0.1219  0.6307  0.6389 
O:  0.2822  0.4453  0.4288 
O:  0.2915  0.9467  0.4659 
O:  0.5008  0.2749  0.2440 
O:  0.5015  0.2312  0.7553 
Al:  0.6746  0.2960  0.5418 
Al:  0.7026  0.3011  0.0495 
Al:  0.9002  0.6138  0.3597 
Al:  0.8880  0.0825  0.8351 
Si:  0.7038  0.9351  0.2934 
Si:  0.7090  0.6683  0.8108 
O:  0.8905  0.8532  0.8712 
O:  0.8770  0.3144  0.8188 
O:  0.7253  0.5455  0.0453 
O:  0.7169  0.0646  0.0647 
O:  0.8916  0.8480  0.3331 
O:  0.8781  0.3693  0.3611 
O:  0.7178  0.5547  0.5712 
O:  0.7085  0.0533  0.5341 
O:  0.4992  0.7251  0.7560 
O:  0.4985  0.7688  0.2447 
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.
 

Parameters of the Calculation 


All the calculations have been done using the ABINIT software. This is a list of the most representative parameteres used during the Raman calculation.


Number of electronic bands: 26
k-points  
   grid: 2 2 2 
   number of shifts: 
   shifts: 0 0 0 
Kinetic energy cut-off: 38 Ha  [=1034.0408 eV ]
eXchange-Correlation functional: LDA pw90 

Pseudopotentials: 
Al:  aluminium, fhi98PP : Trouiller-Martins-type, LDA Ceperley/Alder Perdew/Wang (1992), l= 2 local 
Si:  silicon, fhi98PP : Trouiller-Martins-type, LDA Ceperley/Alder Perdew/Wang (1992), l= 2 local 
O:  oxygen, fhi98PP : Trouiller-Martins-type, LDA Ceperley/Alder Perdew/Wang (1992), l= 2 local