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-N (183 entries found)
Displaying 10 entries out of 10 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-2097 ZrFeSi 4 12 orthorhombic Pnma [62] -0.772 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1102452
MMD-2109 Zr3Fe2Si3 4 32 orthorhombic Cmcm [63] -0.803 . MP 0.00 0.00 . . . . . . DFT mp-1105799
MMD-2120 Zr6Fe16Si7 4 116 cubic Fm-3m [225] -0.557 0 (stable) MP 0.18 0.16 . . . . . . DFT mp-1192960
MMD-2133 ZrFeSi2 24 96 orthorhombic Cmce [64] -0.719 . MP 0.10 0.08 . . . . . . DFT mp-1199521
MMD-2162 ZrFe4Si 4 24 cubic F-43m [216] -0.202 . MP 1.06 0.99 . . . . . . DFT mp-1215254
MMD-2182 Zr3Fe8Si 3 36 trigonal R3m [160] -0.265 . MP 1.10 0.92 . . . . . . DFT mp-1215750
MMD-2336 Zr2Fe3Si 2 12 hexagonal P6_3/mmc [194] -0.550 0 (stable) MP 0.66 0.53 . . . . . . DFT mp-16336
MMD-2339 Zr4Fe4Si7 4 60 tetragonal I4/mmm [139] -0.760 0 (stable) MP 0.22 0.18 . . . . . . DFT mp-17435
MMD-2341 Zr(Fe2Si)2 2 14 tetragonal P4_2/mnm [136] -0.513 . MP 0.52 0.48 . . . . . . DFT mp-19792
MMD-2396 Zr(FeSi)2 2 10 tetragonal I4/mmm [139] -0.665 . MP 0.00 0.00 . . . . . . DFT mp-569247
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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