Unit Cell

In crystallography, crystal structure is a description of the ordered arrangement of atoms, ions or molecules in a crystalline material. Ordered structures occur from the intrinsic nature of the constituent particles to form symmetric patterns that repeat along the principal directions of three-dimensional space in matter.

The smallest group of particles in the material that constitutes the repeating pattern is the unit cell of the structure. The unit cell completely defines the symmetry and structure of the entire crystal lattice, which is built up by repetitive translation of the unit cell along its principal axes. The repeating patterns are said to be located at the points of the Bravais lattice.

The lengths of the principal axes, or edges, of the unit cell and the angles between them are the lattice constants, also called lattice parameters. The symmetry properties of the crystal are described by the concept of space groups. All possible symmetric arrangements of particles in three-dimensional space may be described by the 230 space groups.

The crystal structure and symmetry play a critical role in determining many physical properties, such as cleavage, electronic band structure, and optical transparency.

The crystal structure of a material (the arrangement of atoms within a given type of crystal) can be described in terms of its unit cell. The unit cell is a box containing one or more atoms arranged in three dimensions. The unit cells stacked in three-dimensional space describe the bulk arrangement of atoms of the crystal. The unit cell is represented in terms of its lattice parameters, which are the lengths of the cell edges (a, b and c) and the angles between them (alpha, beta and gamma), while the positions of the atoms inside the unit cell are described by the set of atomic positions (x_i, y_i, z_i) measured from a reference lattice point. Commonly, atomic positions are represented in terms of fractional coordinates, relative to the unit cell lengths.

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