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Sixteen irreducible Weyl molecules: a universal classification of Weyl semimetals

Starting from all 1,651 magnetic space groups, this work derives sixteen crystallographically realizable charge-neutral building blocks and a linear-combination principle for Weyl-node configurations.

Fig. 1 | Classification of the sixteen irreducible Weyl molecules, showing their elementary charge-neutral node configurations and admissible Fermi-arc connectivity.
Fig. 1 | Classification of the sixteen irreducible Weyl molecules, showing their elementary charge-neutral node configurations and admissible Fermi-arc connectivity. · Figure source · CC BY 4.0

Finding the building blocks of Weyl phases

Weyl points cannot exist in isolation in crystalline momentum space because the total chiral charge must vanish. The paper therefore moves from individual nodes to complete charge-neutral assemblies and asks whether a finite set of building blocks can generate every crystallographically allowed Weyl-semimetal configuration.

Sixteen irreducible Weyl molecules

By combining minimal zero-sum chiral-charge sequences with the symmetry constraints of all 1,651 magnetic space groups, the study obtains exactly sixteen crystallographically realizable irreducible Weyl molecules: charge-neutral topological building blocks that cannot be decomposed further.

A universal linear-combination principle

For chiral charges with absolute value no greater than four, every crystallographically realizable charge-neutral node configuration can be written as a non-negative integer linear combination of the sixteen generators. This provides a periodic-table-like organization of Weyl semimetals.

Tests in materials and surface states

First-principles calculations on a family of boron allotropes show that the combination principle organizes bulk nodal configurations and constrains the admissible endpoint connectivity of Fermi arcs, while the detailed surface geometry still depends on termination, energy and inter-molecule reconstruction.

Why it matters

The classification reduces complex Weyl-node networks to a finite set of generators and their combinations, providing a unified language for identifying, comparing and designing Weyl semimetals.

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