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: Co-Si (17 entries found)
Displaying 16 entries out of 16 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-757 Fe3S 4 16 monoclinic P2 [3] -0.072 0.183 AGA search 1.79 1.67 c 0.39 0.14 -0.25 . . DFT MS
MMD-758 Fe3S 8 32 monoclinic C2/m [12] -0.120 0.135 AGA search 1.77 1.55 b -0.51 -0.80 -0.29 . . DFT MS
MMD-759 Fe3S 4 16 triclinic P-1 [2] -0.072 0.182 AGA search 1.44 1.40 a -1.28 -1.21 0.07 . . DFT MS
MMD-760 Fe3S 4 16 orthorhombic Pnma [62] -0.095 0.159 AGA search 1.69 1.67 a -0.30 -0.05 0.25 . . DFT MS
MMD-761 Fe3S 8 32 monoclinic Cm [8] -0.125 0.129 AGA search 1.68 1.39 b -0.06 -0.34 -0.29 . . DFT MS
MMD-762 Fe3S 8 32 monoclinic C2/m [12] -0.142 0.112 AGA search 1.69 1.38 b 0.36 -0.21 -0.57 . . DFT MS
MMD-763 Fe3S 8 32 monoclinic Cm [8] -0.099 0.156 AGA search 1.75 1.64 b 0.09 -0.95 -1.04 . . DFT MS
MMD-764 Fe3S 4 16 triclinic P-1 [2] -0.072 0.182 AGA search 1.44 1.40 b 0.58 -0.29 -0.86 . . DFT MS
MMD-765 Fe3S 8 32 monoclinic C2/m [12] -0.109 0.146 AGA search 1.67 1.38 c 0.72 0.71 -0.01 . . DFT MS
MMD-766 Fe3S 8 32 monoclinic C2/m [12] -0.144 0.111 AGA search 1.69 1.39 b 0.00 -0.17 -0.17 . . DFT MS
MMD-767 Fe3S 4 16 monoclinic P2_1/m [11] -0.118 0.136 AGA search 1.79 1.65 b -0.36 -1.19 -0.83 . . DFT MS
MMD-768 Fe3S 8 32 monoclinic C2/m [12] -0.128 0.126 AGA search 1.83 1.67 a -0.55 -0.11 0.44 . . DFT MS
MMD-769 Fe3S 4 16 monoclinic P2/m [10] -0.132 0.122 AGA search 1.82 1.65 b 0.14 -0.81 -0.96 . . DFT MS
MMD-770 Fe3S 4 16 monoclinic P2_1/m [11] -0.118 0.136 AGA search 1.78 1.65 b 0.43 -0.57 -1.01 . . DFT MS
MMD-798 Fe3S 4 16 orthorhombic Pnma [62] -0.095 0.159 AGA search 1.69 1.67 a -0.28 -0.09 0.19 . . DFT MS
MMD-1087 Fe3S 2 8 hexagonal P6_3/mmc [194] 0.141 0.395 MP 2.08 1.97 ab plane -0.97 . . . . DFT mp-1184373
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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