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-Fe-N (15 entries found)
Displaying 14 entries out of 14 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-817 Fe3B 4 16 orthorhombic Pnma [62] 0.115 0.350 AGA search 1.74 1.72 a -0.69 0.68 1.36 . . DFT MS
MMD-818 Fe3B 4 16 orthorhombic Pnma [62] -0.071 0.163 AGA search 1.73 1.76 a -1.44 -0.58 0.86 . . DFT MS
MMD-1040 FeB 4 8 orthorhombic Cmcm [63] -0.378 0.006 MP 0.66 0.96 c 1.55 0.31 -1.24 . . DFT mp-1007881
MMD-1069 Fe3B 2 8 hexagonal P6_322 [182] 0.026 0.260 MP 1.50 1.65 c 0.45 . . . . DFT mp-1080698
MMD-1067 FeB 8 16 tetragonal I4_1/amd [141] -0.385 0 (stable) MP 0.68 0.99 c 0.56 . . . . DFT mp-1080525
MMD-1082 Fe3B 8 32 tetragonal I-4 [82] -0.206 0.028 MP 1.48 1.77 ab plane -0.73 . . . . DFT mp-1181327
MMD-1065 FeB4 2 10 orthorhombic Pnnm [58] -0.176 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1079437
MMD-1100 Fe2B7 8 72 orthorhombic Pbam [55] -0.193 0 (stable) MP 0.07 0.11 . . . . . . DFT mp-1194531
MMD-1186 FeB 4 8 orthorhombic Pnma [62] -0.376 0.009 MP 0.58 0.85 a -0.06 0.32 0.38 . . DFT mp-20787
MMD-1173 Fe2B 4 12 tetragonal I4/mcm [140] -0.312 0 (stable) MP 1.23 1.59 ab plane -0.38 . . . . DFT mp-1915
MMD-1233 Fe2B 1 3 tetragonal P4/mmm [123] 0.058 0.370 MP 1.36 1.55 c 1.29 . . . . DFT mp-568748
MMD-1236 FeB2 1 3 hexagonal P6/mmm [191] -0.055 0.215 MP 0.24 0.38 c 1.01 . . . . DFT mp-569376
MMD-1227 Fe23B6 4 116 cubic Fm-3m [225] -0.173 0.021 MP 1.66 1.89 . . . . . . DFT mp-542758
MMD-1278 Fe3B 4 16 orthorhombic Pnma [62] -0.218 0.016 MP 1.51 1.80 b 0.15 -0.32 -0.48 . . DFT mp-973682
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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