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: Cr-Co (7 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-151 Fe3Ni3B2 2 16 orthorhombic Amm2 [38] 0.019 . AGA search 0.63 0.76 c 0.62 0.51 -0.10 . . DFT MS
MMD-152 Fe2NiB 4 16 orthorhombic Cmcm [63] 0.124 . AGA search 0.94 1.12 b 0.78 -0.35 -1.13 . . DFT MS
MMD-153 Fe4NiB 2 12 tetragonal I4/m [87] 0.149 . AGA search 1.39 1.63 c 1.19 . . . . DFT MS
MMD-154 Fe4Ni4B 1 9 tetragonal P4/mmm [123] 0.079 . AGA search 1.32 1.46 c 1.22 . . . . DFT MS
MMD-155 Fe4Ni2B 2 14 tetragonal P4/mmm [123] 0.158 . AGA search 1.08 1.21 c 1.45 . . . . DFT MS
MMD-156 Fe5NiB 2 14 tetragonal P4/mmm [123] 0.199 . AGA search 1.35 1.54 c 0.85 . . . . DFT MS
MMD-157 Fe2Ni2B 2 10 tetragonal I4/mmm [139] 0.078 . AGA search 1.03 1.17 c 1.93 . . . . DFT MS
MMD-158 Fe2Ni2B 4 20 tetragonal I4/mmm [139] 0.006 . AGA search 0.93 1.11 c 1.27 . . . . DFT MS
MMD-159 Fe3NiB 4 20 tetragonal I4/mmm [139] 0.172 . AGA search 1.27 1.45 ab plane -1.49 . . . . DFT MS
MMD-160 Fe5Ni3B2 2 20 tetragonal I4/mmm [139] 0.045 . AGA search 0.87 1.04 c 1.11 . . . . DFT MS
MMD-2484 Fe2NiB 4 16 orthorhombic Pnma [62] -0.210 . MP 1.06 1.28 a -0.53 -0.07 0.45 . . DFT mp-1105860
MMD-2485 Fe2NiB 8 32 tetragonal I-4 [82] -0.203 . MP 1.06 1.30 ab plane -0.16 . . . . DFT mp-1184343
MMD-2494 Fe3(Ni10B3)2 4 116 cubic Fm-3m [225] -0.230 . MP 0.44 0.52 . . . . . . DFT mp-1193589
MMD-2606 Fe3Ni3B2 2 16 monoclinic P2_1 [4] -0.213 . MP 0.88 1.06 a -0.78 -0.37 0.41 . . DFT mp-1224887
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
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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