BUILDING Al2O3 CRYSTAL

Materials studio’s(MS) tutorial

Your goal – crystal surface of Al2O3
Crystallography – primitive cell

Primitive cell of Al2O3

Unit cell of Al2O3

Primitive cell is the smallest repeatable part of the crystal.

Building crystal – crystallographic cell
Form XRD experiment lattice
parameters, symmetry group and
atom coordinates in cell are known.
a [Å] b [Å] c [Å] α [°] β [°] γ [°]
4,759 4,759 12,991 90 90 120

Symmetry group : R3c (R-3C)

Select Build | Build Crystal menu.
Enter proper parameters.
There are 36 operations of
symmetry.
Click build!
Obtained cell with
Fm3m symmetry
group
Adding atoms in cell
• Due to the R3c symmetry group it is
possible to add only the number of
atoms in the primitive cell (2 in this
case) and rest will be added in
accordance with the operations of
symmetry.
Element Position [frac]
Al (0, 1, 0.852)
O (0.306, 0, 0.25)

• Select Add atoms… menu.

• After filling all boxes for one of the
atoms click Add
Cell with added atoms
Bonds are allredy calculated
Display style
• Open Display Style menu
and on Lattice tab change
Display style to Default.
•
Crystalography – Miller indices (hkl)
Y
(100)
(010)
• Crystallographic planes are
fictitious planes linking nodes in crystal
structure.

• They may be find in following way: 𝑏

𝑎 Δy
(010) (120)
𝑎 𝑏 𝑐
• ( 𝒉: 𝒌: 𝒍 ) = ( : : ) Δ𝑥
Δ𝑥 Δ𝑦 Δ𝑧
(-110)

X
Cleaving and relaxing the surface
Cleaving the surface

• Select Build | Surfaces | Cleave

Surface from the menu bar.
• Change the Cleave plane
(h k l) to 0 0 1.
• Change Fractional Thickness to
1.0.
• Click Cleave.
• Right click in the document and
select Lattice Parameters.
Remember the values of U and
V
Cleaved surface