Database statistics:

A total of 3,826 entries, including 300+ Fe-based rare-earth-free magnets discovered through our adaptive genetic algorithm (AGA) searches, are registered in our database. Data statistics are summarized here.

Phase diagrams:

Binary phases: Fe-N (38 entries), Fe-S (45 entries), Fe-Si (47 entries), Co-N (183 entries), Zr-Co (42 entries), among others.
Ternary phases: Fe-Co-N (272 entries), Fe-Co-S (34 entries), Zr-Co-B (50 entries), Zr-Co-C (55 entries), Zr-Co-N (79 entries), among others.

Benchmark test:

Benchmark results are summarized here, where we compare theoretical and experimental values.
random selection: Ga-Ni (13 entries found)
Displaying 12 entries out of 12 entries found.
Crystallographic data Sstructural stability [Footnotes] Magnetic properties [Footnotes, magnetic units] Methods References
Materials ID Formula Formula units per cell Atomic sites per cell Crystal system Space group [Number] Formation energy (eV/atom) Energy relative to convex hull (eV/atom) Structure search Averaged magnetic moment (μB/atom) Magnetic polarization, Js (T) Magnetic easy axis Magnetic anisotropy constants:
Ka-c, Kb-c, Kb-a, Kd-a (MJ/m3)		 Curie temperature, TC (K) Methods References
MMD-901 MnS2 2 6 orthorhombic Pnnm [58] -0.531 0.037 MP 0.32 0.27 b 0.30 -0.18 -0.48 . . DFT mp-1018804
MMD-911 MnS2 4 12 monoclinic P2_1/c [14] -0.263 0.305 MP 0.67 0.40 c 0.39 0.64 0.25 . . DFT mp-1095335
MMD-956 MnS2 4 12 cubic Pa-3 [205] -0.097 0.471 MP 0.38 0.24 . . . . . . DFT mp-1455
MMD-960 MnS 4 8 cubic F-43m [216] -0.373 0.084 MP 2.00 1.10 <111> . . . -0.00 . DFT mp-1783
MMD-969 MnS 4 8 cubic Fm-3m [225] -0.315 0.141 MP 1.93 1.34 <111> . . . -0.00 . DFT mp-2065
MMD-977 MnS 2 4 hexagonal P6_3mc [186] -0.272 0.184 MP 1.98 1.08 ab plane -0.19 . . . . DFT mp-2562
MMD-988 MnS 1 2 cubic Pm-3m [221] -0.043 0.414 MP 1.67 1.30 a . . . 0.00 . DFT mp-556853
MMD-1021 Mn2S3 6 30 trigonal R-3c [167] -0.548 0 (stable) MP 0.81 0.62 c 0.13 . . . . DFT mp-974355
MMD-1024 Mn3S 1 4 cubic Pm-3m [221] 0.166 0.394 MP 1.35 1.37 <111> . . . -0.00 . DFT mp-975439
MMD-1030 MnS2 4 12 tetragonal I-42d [122] -0.260 0.309 MP 0.00 0.00 . . . . . . DFT mvc-11047
MMD-1032 MnS2 3 9 trigonal R-3m [166] -0.568 0 (stable) MP 0.99 0.48 ab plane -0.12 . . . . DFT mvc-14047
MMD-1033 MnS2 16 48 cubic Fd-3m [227] -0.554 0.015 MP 0.98 0.62 <111> . . . -0.35 . DFT mvc-34
Footnotes:
  1. Formation energy:
    We perform DFT calculations to calculate the total enegies of all the structures. The formation energy is computed with respect to a linear combination of the total energies of reference elemental phases. When the formation energies are plotted as a function of chemical composition, a set of stable compounds forms a convex hull, which represents a boundary (theoretical lower limit) in a compositional phase diagram. Metastable compounds lie above the hull, and the energy relative to the hull (distance to the hull) is a useful quantity to examine the metastability of a new compound. The lower the formation energy above the convex hull, the more likely it is for the material to exist.
  2. Magnetic anisotropy constants:
    Magnetic anisotropy constant, Ka-c, is defined as Ka-c = Ea-Ec, where Ea and Ec are the total energies per volume for the magnetization oriented along the crystallographic a and c axes, respectively. Similarly, Kb-c and Kb-a are defined as Kb-c = Eb-Ec and Kb-a = Eb-Ea, respectively. For cubic crystal systems, magnetic anisotropy constant is calculated as Kd-a = Ed-Ea, where Ed is the total energy per volume for the magnetization oriented along the body-diagonal direction of the unit cell.
Collaborative PIs:
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