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: Mn-Ga (13 entries found)
Displaying 11 entries out of 11 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-2667 Mn3Ni8N9 4 80 monoclinic P2_1/c [14] 0.246 . MP 0.00 0.00 . . . . . . DFT mp-1245427
MMD-2670 Mn(NiN)3 2 14 hexagonal P6_3/m [176] 0.147 . MP 0.00 0.00 . . . . . . DFT mp-1245483
MMD-2666 Mn5NiN4 2 20 orthorhombic Pmmn [59] -0.101 . MP 0.67 0.75 c 1.88 1.45 -0.43 . . DFT mp-1245394
MMD-2707 Mn2NiN2 2 10 orthorhombic Pmmn [59] -0.181 . MP 1.12 1.38 c 0.50 0.50 0.00 . . DFT mp-1246609
MMD-2683 Mn(NiN)2 4 20 orthorhombic Pnma [62] 0.175 . MP 0.00 0.00 . . . . . . DFT mp-1245849
MMD-2669 Mn2NiN2 1 5 trigonal P-3m1 [164] 0.074 . MP 0.00 0.00 . . . . . . DFT mp-1245477
MMD-2668 MnNi5N4 2 20 orthorhombic Pmmn [59] 0.130 . MP 0.00 0.00 . . . . . . DFT mp-1245431
MMD-2699 Mn2NiN2 4 20 orthorhombic Cmc2_1 [36] -0.019 . MP 0.62 0.66 c 1.48 0.62 -0.85 . . DFT mp-1246288
MMD-2680 MnNiN2 2 8 hexagonal P6_3/mmc [194] -0.004 . MP 0.00 0.00 . . . . . . DFT mp-1245706
MMD-2682 Mn(NiN)2 1 5 trigonal P-3m1 [164] 0.223 . MP 0.15 0.20 c 1.36 . . . . DFT mp-1245787
MMD-2739 Mn3NiN 1 5 cubic Pm-3m [221] -0.124 . MP 1.77 1.82 <111> . . . -0.00 . DFT mp-20362
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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