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-Si-N (9 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-828 Fe3P 8 32 tetragonal I-4 [82] -0.353 0.003 AGA search 1.42 1.47 c 1.45 0.05 -1.41 . . DFT MS
MMD-830 Fe3P 8 32 tetragonal I-4 [82] -0.356 0.000 AGA search 1.41 1.47 ab plane -0.15 -0.00 0.15 . . DFT MS
MMD-831 Fe3P 4 16 orthorhombic Pnma [62] -0.280 0.077 AGA search 1.42 1.45 a -0.30 -0.12 0.18 . . DFT MS
MMD-1034 FeP 4 8 orthorhombic Pnma [62] -0.602 0 (stable) MP 0.20 0.21 c 0.02 0.01 -0.00 . . DFT mp-1005
MMD-1171 Fe3P 8 32 tetragonal I-4 [82] -0.357 0 (stable) MP 1.42 1.48 c 0.01 . . . . DFT mp-18708
MMD-1176 FeP2 2 6 orthorhombic Pnnm [58] -0.545 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-20027
MMD-1187 Fe4P 1 5 cubic Pm-3m [221] 0.411 0.696 MP 1.90 1.57 a . . . 0.01 . DFT mp-20885
MMD-1209 FeP4 6 30 monoclinic P2_1/c [14] -0.378 0.001 MP 0.00 0.00 . . . . . . DFT mp-27164
MMD-1232 FeP4 4 20 orthorhombic C222_1 [20] -0.365 0.014 MP 0.00 0.00 . . . . . . DFT mp-568328
MMD-1239 FeP4 8 40 monoclinic C2/c [15] -0.379 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-570553
MMD-1267 Fe2P 3 9 hexagonal P-62m [189] -0.461 0 (stable) MP 0.99 1.03 c 2.00 . . . . DFT mp-778
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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