-    HUNTITE     -    Mg3Ca(CO3)4

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:  155  R32 
Lattice parameters (Å):  9.5027  9.5027  7.8212 
Angles (°):  90  90  120 

Symmetry (theoretical): 

Space group:  155  R32 
Lattice parameters (Å):  5.9877  5.9877  5.9877 
Angles (°):  103.51  103.51  103.51 

Cell contents: 

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

Atomic positions (theoretical):

Mg:  0.0000  0.0000  0.0000 
Ca:  0.5451  0.4549  0.0000 
C:  0.5000  0.5000  0.5000 
C:  0.9542  0.0458  0.5000 
O:  0.3643  0.6357  0.5000 
O:  0.0905  0.9095  0.5000 
O:  0.9743  0.1965  0.3824 
Ca:  0.4549  0.0000  0.5451 
C:  0.0458  0.5000  0.9542 
O:  0.6357  0.5000  0.3643 
O:  0.9095  0.5000  0.0905 
O:  0.1965  0.3824  0.9743 
Ca:  0.0000  0.5451  0.4549 
C:  0.5000  0.9542  0.0458 
O:  0.5000  0.3643  0.6357 
O:  0.5000  0.0905  0.9095 
O:  0.6176  0.8035  0.0257 
O:  0.3824  0.9743  0.1965 
O:  0.8035  0.0257  0.6176 
O:  0.0257  0.6176  0.8035 
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): 

Mg: 2.3886 -0.0400 -0.0469 
-0.0401 2.4375 -0.0272 
-0.0345 -0.0200 2.2622 
Eig. Value: 2.3843 2.4600 2.2440 
Ca: 2.2954 0.0218 0.0359 
0.0398 2.3216 -0.0885 
0.0167 0.0038 2.0391 
Eig. Value: 2.2832 2.3436 2.0294 
C: 3.0171 -0.0048 0.0021 
-0.0060 3.0185 -0.0004 
0.0228 0.0115 0.4368 
Eig. Value: 3.0124 3.0233 0.4368 
C: 2.9530 0.0026 -0.0055 
0.0094 2.9710 0.3162 
-0.0222 0.2307 0.5980 
Eig. Value: 2.9527 3.0025 0.5668 
O: -2.6830 0.0006 -0.0094 
0.0038 -1.2901 -0.1673 
-0.0248 -0.1060 -0.9993 
Eig. Value: -2.6832 -1.3442 -0.9450 
O: -2.2773 0.0047 0.0307 
0.0064 -1.1240 -0.0915 
0.0319 -0.0612 -0.7526 
Eig. Value: -2.2780 -1.1390 -0.7369 
O: -1.5506 0.5074 0.1359 
0.4885 -2.3231 -0.0667 
0.1826 -0.0681 -1.0593 
Eig. Value: -1.3490 -2.5783 -1.0057 
Ca: 2.3472 0.0114 -0.0608 
-0.0037 2.2748 0.0783 
0.0107 0.0139 2.0403 
Eig. Value: 2.3492 2.2835 2.0295 
C: 2.9801 -0.0017 0.2735 
-0.0074 2.9538 -0.1650 
0.1901 -0.1368 0.5978 
Eig. Value: 3.0101 2.9556 0.5661 
O: -1.6121 -0.6041 -0.1523 
-0.6028 -2.3064 0.0690 
-0.1062 0.0298 -0.9663 
Eig. Value: -1.3163 -2.6557 -0.9127 
O: -1.4034 -0.4938 -0.0599 
-0.4976 -1.9874 0.0751 
-0.0346 0.0618 -0.7459 
Eig. Value: -1.1345 -2.2716 -0.7307 
O: -2.5159 0.1000 -0.1171 
0.0868 -1.3317 -0.0590 
-0.1252 -0.1026 -1.0764 
Eig. Value: -2.5322 -1.3526 -1.0392 
Ca: 2.3208 0.0034 0.0522 
0.0022 2.3156 0.0291 
-0.0094 -0.0051 2.0212 
Eig. Value: 2.3239 2.3144 2.0193 
C: 2.9375 0.0369 -0.2425 
0.0359 2.8791 -0.1312 
-0.1800 -0.1073 0.7700 
Eig. Value: 2.9815 2.8617 0.7434 
O: -1.6142 0.5963 0.1231 
0.5918 -2.2875 0.0662 
0.0767 0.0431 -0.9845 
Eig. Value: -1.3081 -2.6337 -0.9445 
O: -0.8298 0.3772 0.0698 
0.3780 -1.2571 0.0329 
0.0507 0.0209 -0.2787 
Eig. Value: -0.6221 -1.4774 -0.2661 
O: -2.0368 -0.1279 0.0759 
-0.1622 -1.1261 -0.0530 
0.1064 -0.1035 -0.8884 
Eig. Value: -2.0646 -1.1363 -0.8505 
O: -1.4691 -0.4839 -0.0067 
-0.4483 -1.6586 0.1128 
-0.0315 0.1642 -0.8752 
Eig. Value: -1.1281 -2.0473 -0.8275 
O: -1.5448 -0.4792 -0.1067 
-0.4646 -2.2973 -0.0773 
-0.1505 -0.0593 -1.0752 
Eig. Value: -1.3440 -2.5341 -1.0392 
O: -1.7025 0.5732 0.0088 
0.5901 -2.1827 0.1474 
0.0303 0.1904 -1.0635 
Eig. Value: -1.3533 -2.5830 -1.0125 
Atom type 

Dielectric tensors: 

 
Ɛ2.8656 0.0000 0.0000 
0.0000 2.8593 0.0000 
0.0000 0.0000 2.3296 
Eig. Value: 2.8659 2.8590 2.3296 
Refractive index (N): 1.6928 0.0000 0.0000 
0.0000 1.6910 0.0000 
0.0000 0.0000 1.5263 
Eig. Value: 1.6929 1.6909 1.5263 
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