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: V-Fe-S (3 entries found)
Displaying 10 entries out of 10 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-2168 Zn2FeS3 1 6 trigonal P3m1 [156] -0.583 . MP 0.66 0.38 c 0.80 . . . . DFT mp-1215436
MMD-2169 ZnFeS2 3 12 trigonal R3m [160] -0.468 . MP 0.98 0.57 c 1.43 . . . . DFT mp-1215469
MMD-2171 Zn3FeS4 3 24 trigonal R3m [160] -0.642 . MP 0.49 0.29 . . . . . . DFT mp-1215502
MMD-2172 Zn4FeS5 3 30 trigonal R3m [160] -0.677 . MP 0.40 0.23 . . . . . . DFT mp-1215515
MMD-2173 Zn2FeS3 2 12 orthorhombic Imm2 [44] -0.587 . MP 0.67 0.39 . . . . . . DFT mp-1215530
MMD-2177 Zn2FeS3 6 36 trigonal R3 [146] -0.585 . MP 0.67 0.39 . . . . . . DFT mp-1215640
MMD-2446 Zn(FeS2)2 8 56 cubic Fd-3m [227] -0.467 . MP 0.29 0.21 . . . . . . DFT mvc-11245
MMD-2447 Zn(FeS2)4 3 39 trigonal R-3m [166] -0.344 . MP 0.58 0.37 . . . . . . DFT mvc-11742
MMD-2448 Zn(FeS2)4 3 39 trigonal R-3m [166] -0.304 . MP 0.54 0.37 . . . . . . DFT mvc-12948
MMD-2449 ZnFe2S5 2 16 orthorhombic Pmmn [59] -0.183 . MP 0.27 0.17 . . . . . . DFT mvc-134
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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