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-Ni (13 entries found)
Displaying 15 entries out of 15 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-1163 FeSi2 16 48 orthorhombic Cmce [64] -0.444 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1714
MMD-1251 FeGe2 16 48 orthorhombic Cmce [64] 0.002 0.083 MP 0.00 0.00 . . . . . . DFT mp-640708
MMD-1410 CoGe2 8 24 orthorhombic Cmce [64] -0.140 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-30045
MMD-1587 NiGe2 8 24 orthorhombic Cmce [64] -0.160 0.039 MP 0.00 0.00 . . . . . . DFT mp-29900
MMD-1618 Zr7Ni10 4 68 orthorhombic Cmce [64] -0.469 0.007 MP 0.00 0.00 . . . . . . DFT mp-636525
MMD-1897 Co(CN)2 8 40 orthorhombic Cmce [64] 0.318 . MP 0.20 0.14 . . . . . . DFT mp-1245710
MMD-1899 CrCo2N3 8 48 orthorhombic Cmce [64] 0.222 . MP 0.02 0.02 . . . . . . DFT mp-1245722
MMD-2133 ZrFeSi2 24 96 orthorhombic Cmce [64] -0.719 . MP 0.10 0.08 . . . . . . DFT mp-1199521
MMD-2369 ScFeSi2 24 96 orthorhombic Cmce [64] -0.681 . MP 0.16 0.13 . . . . . . DFT mp-30076
MMD-2409 FeSiGe 16 48 orthorhombic Cmce [64] -0.188 . MP 0.00 0.00 . . . . . . DFT mp-640075
MMD-2410 FeSiGe 16 48 orthorhombic Cmce [64] -0.172 . MP 0.00 0.00 . . . . . . DFT mp-640080
MMD-2954 Mn5(SiN3)3 8 136 orthorhombic Cmce [64] -0.123 . MP 0.91 0.88 . . . . . . DFT mp-1245771
MMD-3154 Zr2Si4Ni3 4 36 orthorhombic Cmce [64] -0.805 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1189144
MMD-3207 Ga(Ni3B2)4 12 252 orthorhombic Cmce [64] -0.289 . MP 0.00 0.00 . . . . . . DFT mp-1213377
MMD-3498 Al(Ni3B2)4 12 252 orthorhombic Cmce [64] -0.329 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-866315
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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