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: Al-Fe-Co (3 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-1100 Fe2B7 8 72 orthorhombic Pbam [55] -0.193 0 (stable) MP 0.07 0.11 . . . . . . DFT mp-1194531
MMD-1797 TiCoGe2 12 48 orthorhombic Pbam [55] -0.467 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1201705
MMD-1806 YCoB4 4 24 orthorhombic Pbam [55] -0.598 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1207600
MMD-1969 ScCoGe2 12 48 orthorhombic Pbam [55] -0.580 . MP 0.00 0.00 . . . . . . DFT mp-21739
MMD-2144 YFeB4 4 24 orthorhombic Pbam [55] -0.620 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1207634
MMD-2135 ScFeGe2 12 48 orthorhombic Pbam [55] -0.535 0 (stable) MP 0.25 0.18 . . . . . . DFT mp-1201682
MMD-2132 TiFeGe2 12 48 orthorhombic Pbam [55] -0.422 0 (stable) MP 0.04 0.03 . . . . . . DFT mp-1199430
MMD-2128 NbFeSi2 12 48 orthorhombic Pbam [55] -0.604 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1196167
MMD-2131 ScFeSi2 12 48 orthorhombic Pbam [55] -0.683 . MP 0.00 0.00 . . . . . . DFT mp-1199097
MMD-2353 TiFeSi2 12 48 orthorhombic Pbam [55] -0.684 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-21662
MMD-2828 YMnB4 4 24 orthorhombic Pbam [55] -0.656 0 (stable) MP 0.16 0.19 . . . . . . DFT mp-1191988
MMD-2839 TiMnGe2 12 48 orthorhombic Pbam [55] -0.415 0 (stable) MP 0.36 0.29 . . . . . . DFT mp-1204392
MMD-2840 ScMnSi2 12 48 orthorhombic Pbam [55] -0.650 0 (stable) MP 0.19 0.15 . . . . . . DFT mp-1205070
MMD-2837 ZrMnSi2 12 48 orthorhombic Pbam [55] -0.693 . MP 0.27 0.21 . . . . . . DFT mp-1197723
MMD-3026 TiMnSi2 12 48 orthorhombic Pbam [55] -0.643 0 (stable) MP 0.21 0.18 . . . . . . DFT mp-21606
MMD-3377 ScNiB4 4 24 orthorhombic Pbam [55] -0.573 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-21081
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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