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-Co-N (272 entries found)
Displaying 15 entries out of 15 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-1030 MnS2 4 12 tetragonal I-42d [122] -0.260 0.309 MP 0.00 0.00 . . . . . . DFT mvc-11047
MMD-1010 Mn15Si26 4 164 tetragonal I-42d [122] -0.418 0.003 MP 0.01 0.01 . . . . . . DFT mp-752
MMD-1291 FeS2 4 12 tetragonal I-42d [122] -0.170 0.358 MP 0.00 0.00 . . . . . . DFT mvc-11070
MMD-1747 CoGeAs2 4 16 tetragonal I-42d [122] 0.045 . MP 0.00 0.00 . . . . . . DFT mp-1147778
MMD-1890 AlCoN2 4 16 tetragonal I-42d [122] -0.367 . MP 0.10 0.11 . . . . . . DFT mp-1245486
MMD-2290 AlFeN2 4 16 tetragonal I-42d [122] -0.448 . MP 0.00 0.00 . . . . . . DFT mp-1245631
MMD-2373 FeCuS2 4 16 tetragonal I-42d [122] -0.280 . MP 0.82 0.54 . . . . . . DFT mp-3497
MMD-2307 GaFeN2 4 16 tetragonal I-42d [122] 0.046 . MP 0.08 0.09 . . . . . . DFT mp-1246352
MMD-2844 MnSiAs2 4 16 tetragonal I-42d [122] 0.330 . MP 0.25 0.13 . . . . . . DFT mp-1206238
MMD-2849 MnSiP2 4 16 tetragonal I-42d [122] -0.101 . MP 1.20 0.70 . . . . . . DFT mp-1207203
MMD-2843 MnGeAs2 4 16 tetragonal I-42d [122] 0.059 . MP 1.14 0.55 . . . . . . DFT mp-1206018
MMD-2845 MnGeP2 4 16 tetragonal I-42d [122] -0.020 . MP 0.84 0.49 . . . . . . DFT mp-1206503
MMD-2945 MnZnN2 4 16 tetragonal I-42d [122] -0.061 . MP 0.31 0.32 . . . . . . DFT mp-1245538
MMD-2947 MnAlN2 4 16 tetragonal I-42d [122] -0.618 . MP 0.97 1.00 . . . . . . DFT mp-1245566
MMD-3757 CrS2 4 12 tetragonal I-42d [122] -0.375 0.220 MP 0.67 0.32 . . . . . . DFT mvc-7055
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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