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-S (12 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-1694 Nb4CoSi 2 12 tetragonal P4/mcc [124] -0.369 . MP 0.00 0.00 . . . . . . DFT mp-10003
MMD-1717 Nb2Co3Si 2 12 hexagonal P6_3/mmc [194] -0.473 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-10366
MMD-1733 NbCoSi 4 12 orthorhombic Pnma [62] -0.742 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1095573
MMD-1789 Nb13Co40Si31 2 168 hexagonal P6/mmm [191] -0.593 . MP 0.00 0.00 . . . . . . DFT mp-1196553
MMD-1815 Nb2Co2Si3 8 56 tetragonal I4/mmm [139] -0.567 . MP 0.00 0.00 . . . . . . DFT mp-1210174
MMD-1861 Nb3Co8Si 1 12 trigonal P3m1 [156] -0.162 . MP 0.25 0.23 . . . . . . DFT mp-1220724
MMD-1862 Nb3Co8Si 3 36 trigonal R3m [160] -0.157 . MP 0.19 0.18 . . . . . . DFT mp-1220858
MMD-1863 Nb4Co3Si7 8 112 orthorhombic F222 [22] -0.466 . MP 0.00 0.00 . . . . . . DFT mp-1220933
MMD-2009 Nb3Co2Si 16 96 cubic Fd-3m [227] -0.393 . MP 0.00 0.00 . . . . . . DFT mp-505627
MMD-2018 Nb6Co16Si7 4 116 cubic Fm-3m [225] -0.561 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-541938
MMD-2052 Nb4Co4Si7 4 60 tetragonal I4/mmm [139] -0.692 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-984586
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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