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: Ni-As (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-3609 Nb2Cr 8 24 cubic Fd-3m [227] 0.749 0.772 MP 0.12 0.07 . . . . . . DFT mp-1077258
MMD-3613 NbCr2 4 12 hexagonal P6_3/mmc [194] -0.029 0.017 MP 0.00 0.00 . . . . . . DFT mp-1095643
MMD-3665 NbCr2 8 24 hexagonal P6_3/mmc [194] -0.039 0.007 MP 0.00 0.00 . . . . . . DFT mp-1191777
MMD-3672 NbCr2 16 48 tetragonal I-4m2 [119] 0.182 0.227 MP 0.16 0.13 . . . . . . DFT mp-1220609
MMD-3714 NbCr2 8 24 cubic Fd-3m [227] -0.046 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-548
MMD-3744 NbCr3 4 16 cubic Fm-3m [225] 0.073 0.107 MP 0.00 0.00 . . . . . . DFT mp-999390
MMD-3745 NbCr3 2 8 tetragonal I4/mmm [139] 0.332 0.366 MP 0.00 0.00 . . . . . . DFT mp-999392
MMD-3746 NbCr3 1 4 cubic Pm-3m [221] 0.488 0.522 MP 0.45 0.38 . . . . . . DFT mp-999393
MMD-3747 Nb3Cr 4 16 cubic Fm-3m [225] 0.085 0.102 MP 0.00 0.00 . . . . . . DFT mp-999439
MMD-3748 Nb3Cr 2 8 tetragonal I4/mmm [139] 0.261 0.279 MP 0.00 0.00 . . . . . . DFT mp-999441
MMD-3749 Nb3Cr 1 4 cubic Pm-3m [221] 0.384 0.401 MP 0.68 0.45 . . . . . . DFT mp-999446
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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