Common geometries

A selection of default geometries that sisl can construct on the fly.

While this is far from complete we encourage users to contribute additional geometries via a pull request.

All methods returns a Geometry object.

Some of the geometries are created in section based geometries, such as heteroribbon. This functionality is provided through the composite_geometry.

Bulk

sc(alat, atoms)	Simple cubic lattice with 1 atom
bcc(alat, atoms[, orthogonal])	Body centered cubic lattice with 1 (non-orthogonal) or 2 atoms (orthogonal)
fcc(alat, atoms[, orthogonal])	Face centered cubic lattice with 1 (non-orthogonal) or 4 atoms (orthogonal)
hcp(a, atoms[, coa, orthogonal])	Hexagonal closed packed lattice with 2 (non-orthogonal) or 4 atoms (orthogonal)
diamond([alat, atoms])	Diamond lattice with 2 atoms in the unitcell
rocksalt(alat, atoms[, orthogonal])	Two-element rocksalt lattice with 2 (non-orthogonal) or 8 atoms (orthogonal)

Surfaces (slabs)

bcc_slab(alat, atoms, miller[, layers, ...])	Construction of a surface slab from a body-centered cubic (BCC) crystal
fcc_slab(alat, atoms, miller[, layers, ...])	Surface slab forming a face-centered cubic (FCC) crystal
rocksalt_slab(alat, atoms, miller[, layers, ...])	Surface slab forming a rock-salt crystal (halite)

0D materials

honeycomb_flake(shells, bond, atoms[, vacuum])	Hexagonal flake of a honeycomb lattice, with zig-zag edges.
graphene_flake(shells[, bond, atoms, vacuum])	Hexagonal flake of graphene, with zig-zag edges.
triangulene(n[, bond, atoms, vacuum])	Construction of an [n]-triangulene geometry

1D materials

nanoribbon(width, bond, atoms[, kind, ...])	Construction of a nanoribbon unit cell of type armchair, zigzag or (n,m)-chiral.
agnr(width[, bond, atoms, vacuum])	Construction of an armchair graphene nanoribbon
zgnr(width[, bond, atoms, vacuum])	Construction of a zigzag graphene nanoribbon
cgnr(width, chirality[, bond, atoms, vacuum])	Construction of an (n, m, w)-chiral graphene nanoribbon
graphene_nanoribbon(width[, bond, atoms, ...])	Construction of a graphene nanoribbon
nanotube(bond[, atoms, chirality, vacuum])	Nanotube with user-defined chirality.
heteroribbon(sections[, section_cls])	Build a nanoribbon consisting of several nanoribbons of different widths.
graphene_heteroribbon(sections[, ...])	Build a graphene nanoribbon consisting of several nanoribbons of different widths

2D materials

honeycomb(bond, atoms[, orthogonal, vacuum])	Honeycomb lattice with 2 or 4 atoms per unit-cell, latter orthogonal cell
bilayer([bond, bottom_atoms, top_atoms, ...])	Commensurate unit cell of a hexagonal bilayer structure, possibly with a twist angle.
graphene([bond, atoms, orthogonal, vacuum])	Graphene lattice with 2 or 4 atoms per unit-cell, latter orthogonal cell
hexagonal(bond[, atoms, orthogonal, vacuum])	A hexagonal unit-cell with 1 or 2 atoms in the basic unit cell
goldene([bond, atoms, orthogonal, vacuum])	A goldene unit-cell with 1 or 2 atoms in the basic unit cell

Helpers

AtomCategory(*args, **kwargs)
composite_geometry(sections, section_cls, ...)	Creates a composite geometry from a list of sections.
CompositeGeometrySection()