Catalogue of Collinear Magnetic Structures in Stoichiometric Materials

Abstract

Magnetic materials persistently serve as a fertile platform for exploring novel quantum emergent phenom ena and advancing information technologies. Reliably determining their magnetic structures (MSs), which is essential for understanding their emergent quantum properties, usually depends on experiments such as neutron scattering. Here, noting that around half of the MSs in MAGNDATA (a database of experimentally determined MSs) are collinear, we adopt the spin space groups (SSGs) to preset the candidate MSs for a given nonmagnetic crystal structure to be collinear from the outset. On the other hand, more than 80% of the collinear magnets in MAGNDATA are subject to maximal subgroups of nonmagnetic groups which are collinear SSGs, and we then enumerate all collinear MSs formed at Wyckoff positions by the maximal collinear SSG subgroups of the 230 nonmagnetic space groups. With such exhaustive enumeration, we categorize all symmetry-allowed collinear MSs for the 72,075 nonmagnetic stoichiometric structures in Inorganic Crystal Structure Database, obtaining 365,639 collinear MSs. We then determine the ground-state SSG symmetries of 7,824 collinear magnets among the 21,315 selected materials using first-principles calculations. These magnets then undergo a comprehensive topological classification combining SSGs and magnetic space groups, outputting thousands of new magnetic topological materials. The experimentally determined MSs in MAGNDATA represent the tip of the iceberg in our computational database of collinear magnets, expected to guide MS characterization by experimentalists and further investigation towards spintronics applications.

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Cite

BibTeX RIS

BibTeX

@misc{huang2026catalogue,
  title = {{Catalogue of Collinear Magnetic Structures in Stoichiometric Materials}},
  author = {Liangliang Huang and Houhao Wang and Yuanze Song and Ruixi Pu and Xiangang Wan and Feng Tang},
  howpublished = {arXiv},
  year = {2026},
  month = sep,
  doi = {10.48550/arxiv.2609.35712},
  eprint = {2609.35712},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2609.35712},
  note = {CC BY 4.0},
}

RIS

TY  - UNPB
TI  - Catalogue of Collinear Magnetic Structures in Stoichiometric Materials
AU  - Liangliang Huang
AU  - Houhao Wang
AU  - Yuanze Song
AU  - Ruixi Pu
AU  - Xiangang Wan
AU  - Feng Tang
PY  - 2026
DA  - 2026/09/29
PB  - arXiv
DO  - 10.48550/arxiv.2609.35712
UR  - https://arxiv.org/abs/2609.35712
AB  - Magnetic materials persistently serve as a fertile platform for exploring novel quantum emergent phenom ena and advancing information technologies. Reliably determining their magnetic structures (MSs), which is essential for understanding their emergent quantum properties, usually depends on experiments such as neutron scattering. Here, noting that around half of the MSs in MAGNDATA (a database of experimentally determined MSs) are collinear, we adopt the spin space groups (SSGs) to preset the candidate MSs for a given nonmagnetic crystal structure to be collinear from the outset. On the other hand, more than 80% of the collinear magnets in MAGNDATA are subject to maximal subgroups of nonmagnetic groups which are collinear SSGs, and we then enumerate all collinear MSs formed at Wyckoff positions by the maximal collinear SSG subgroups of the 230 nonmagnetic space groups. With such exhaustive enumeration, we categorize all symmetry-allowed collinear MSs for the 72,075 nonmagnetic stoichiometric structures in Inorganic Crystal Structure Database, obtaining 365,639 collinear MSs. We then determine the ground-state SSG symmetries of 7,824 collinear magnets among the 21,315 selected materials using first-principles calculations. These magnets then undergo a comprehensive topological classification combining SSGs and magnetic space groups, outputting thousands of new magnetic topological materials. The experimentally determined MSs in MAGNDATA represent the tip of the iceberg in our computational database of collinear magnets, expected to guide MS characterization by experimentalists and further investigation towards spintronics applications.
ER  -

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