TopoMat: Topological Materials Database with 13,628 Calculated Structures

A database of 13,628 materials with predicted topological properties from high-throughput first-principles calculations. It contains electronic band structures and topological indices for non-magnetic phases, calculated using the Quantum ESPRESSO package and Z2pack code. The database was created by Quansheng Wu at École Polytechnique Fédérale de Lausanne and identifies over 4,000 topologically non-trivial materials.

Use Cases

• Discovering new topological insulators based on calculated Z2 topological numbers.
• Training machine learning models to predict topological indices from crystal structure data.
• Benchmarking computational methods for electronic band structure calculations.
• Screening candidate materials for spintronic or quantum computing applications based on identified non-trivial properties.

Strengths

• Contains results for 13,628 materials, providing a large-scale computational survey.
• Identifies over 4,000 topologically non-trivial materials, offering many potential candidates for study.
• Uses established first-principles methods (Quantum ESPRESSO) and topological analysis codes (Z2pack).
• Based on experimental crystal structures from authoritative sources (ICSD and COD).

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Last update date is unknown; freshness unverified.
• Focuses on non-magnetic phases, which may limit applicability to magnetic topological materials.

Provenance

Source

École Polytechnique Fédérale de Lausanne (EPFL), author Quansheng Wu.

Collection Method

High-throughput first-principles calculations performed on crystal structures from the Inorganic Crystal Structure Database (ICSD) and the Crystallography Open Database (COD).