Magnetic Dimensionality Toolkit

If you use this tool or dataset in your research it should be cited as:
M. H. Karigerasi, L. K. Wagner, D. P. Shoemaker. Uncovering anisotropic magnetic phases via fast dimensionality analysis. Phys. Rev. Mater. 2 094403 (2018) [doi]

A persistent link to this dataset is provided by the Illinois Data Bank: doi:10.13012/B2IDB-3897093_V1

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This work was supported by the Center for Emergent Superconductivity, an Energy Frontier Research Center funded by the United States Department of Energy, Office of Basic Energy Sciences.

General -

ICSD Collection Code
Usually 1 or 2. 0D and 3D are not quanitified by Δ range, but by the max and min Δ of the next-highest and next-lowest dimensionality, respectively.
Δ_max - Δ_min for the chosen dimensionality. Should be approx. one bond radius or larger for well-layered materials. Not calculated for 0D or 3D.

Chemistry -

[ ] to limit and ! to exclude elements

Cell -

Symmetry -

Structure type -

ICSD structure type
Identify similar compounds tagged using StructureMatcher class of pymatgen. Useful if ICSD structure type is not known.

Magnetic cation info -

Use with caution since valence of cations remain unknown for many compounds. Calculated using BVAnalyzer class in pymatgen

Magnetic cation - Magnetic cation network info -

Self-coordination number of the magnetic cation in the same network
2 if the magnetic cation is distributed within a plane in the same network. 1 if they all lie in a line. 3 otherwise.
Angle formed by the magnetic cation with itself in the network.
Polyhedra formed by the magnetic cation with itself in the network
Measure of lattice polyhedral distortion formed by magnetic cation with themselves. 0 if no distortion. Default value is 50. More info at David Waroquiers et. al., Chem. Mater., 2017, 29 (19), 8346.
Smallest neighbor distance with itself in the network.

Magnetic cation - anion bonding info -

Coordination number calculated using VoronoiCoordFinder class of pymatgen
Number of anions bonded to the magnetic cation at a particular value of Δ in the algorithm
2 if all the bonded anions lie in a plane. 1 if they all lie in a line. 3 otherwise.
Lattice polyhedra formed by the bonded anions
Measure of lattice polyhedral distortion formed by bonded anions. 0 if no distortion. Default value is 50. More info at David Waroquiers et. al., Chem. Mater., 2017, 29 (19), pp 8346.




to populate a "BaFe2As2-like" search for structures with 2D Delta range >= 2.0 Å, Fe cations in square planar layers and bonded to As or Se cations.

to populate a "cuprate superconductor-like" search for structures with 2D Delta range >= 1.9 Å, and Cu cations in square planar and bonded to 4 O atoms in plane.

to populate a "quantum spin liquid" search for structures with 2D Delta range >= 1.0 Å, and Cu cations forming a kagome lattice (60-degree, self-coordination 4).

to populate a "quasi-1D cuprate chain" search for structures with 1D Delta range >= 0.0 Å, and square-planar cuprates having mostly corner-sharing bonding.
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Version:1.01 08-10-2018