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: Fe-N (38 entries found)
Displaying 17 entries out of 17 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-1114 VFe4 4 20 orthorhombic Fmmm [69] -0.049 0.058 MP 1.59 1.58 c 0.43 1.12 0.70 . . DFT mp-1216329
MMD-1117 Ti4Fe 4 20 orthorhombic Fmmm [69] 0.002 0.171 MP 0.00 0.00 . . . . . . DFT mp-1217161
MMD-1120 MnFe4 4 20 orthorhombic Fmmm [69] 0.034 0.034 MP 1.90 1.97 a -0.34 -0.30 0.04 . . DFT mp-1221635
MMD-1129 GaFe2 4 12 orthorhombic Fmmm [69] 0.002 0.144 MP 1.51 1.39 c 1.04 0.43 -0.61 . . DFT mp-1224880
MMD-1130 GaFe4 4 20 orthorhombic Fmmm [69] 0.011 0.112 MP 1.81 1.74 c 0.61 0.40 -0.21 . . DFT mp-1224889
MMD-1133 FeMo2 4 12 orthorhombic Fmmm [69] 0.073 0.078 MP 0.68 0.54 a -0.21 0.51 0.72 . . DFT mp-1224941
MMD-1144 Fe4Si 4 20 orthorhombic Fmmm [69] -0.072 0.184 MP 1.77 1.76 a -0.32 0.20 0.52 . . DFT mp-1225135
MMD-1154 CrFe4 4 20 orthorhombic Fmmm [69] 0.013 0.013 MP 1.68 1.71 . . . . . . DFT mp-1226230
MMD-1878 CrCoB 8 24 orthorhombic Fmmm [69] -0.288 . MP 0.32 0.41 . . . . . . DFT mp-1226217
MMD-2561 MnFeB 8 24 orthorhombic Fmmm [69] -0.318 . MP 0.94 1.21 b -0.31 -0.70 -0.39 . . DFT mp-1221654
MMD-2564 MnCoB 8 24 orthorhombic Fmmm [69] -0.311 . MP 0.76 0.99 a -1.33 -0.11 1.22 . . DFT mp-1221661
MMD-2613 FeNiB 8 24 orthorhombic Fmmm [69] -0.256 . MP 0.63 0.82 b -0.09 -1.02 -0.94 . . DFT mp-1224960
MMD-2621 FeCoB 8 24 orthorhombic Fmmm [69] -0.288 . MP 0.99 1.30 a -0.52 -0.34 0.17 . . DFT mp-1224984
MMD-3636 CrN2 72 216 orthorhombic Fmmm [69] 0.120 0.474 MP 0.00 0.00 . . . . . . DFT mp-1096924
MMD-3671 Ti4Cr 4 20 orthorhombic Fmmm [69] 0.099 0.134 MP 0.00 0.00 . . . . . . DFT mp-1217156
MMD-3786 Cr4Ni 4 20 orthorhombic Fmmm [69] 0.039 0.048 MP 0.00 0.00 . . . . . . DFT mp-1226243
MMD-3818 NiGePt2 8 32 orthorhombic Fmmm [69] -0.333 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-29752
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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