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: Fe-B (14 entries found)
Displaying 36 entries out of 36 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-116 Co3N 2 8 orthorhombic Immm [71] 0.135 0.135 AGA search 0.80 0.97 c 0.45 2.19 1.74 . . DFT DOI link
MMD-898 Mn3B4 2 14 orthorhombic Immm [71] -0.398 0.043 MP 0.77 1.11 a -0.69 -0.30 0.38 . . DFT mp-10118
MMD-897 MnB4 2 10 orthorhombic Immm [71] -0.271 0.017 MP 0.11 0.18 b 0.01 -0.08 -0.09 . . DFT mp-1010
MMD-1630 Ni2Mo 2 6 orthorhombic Immm [71] -0.088 0.002 MP 0.00 0.00 . . . . . . DFT mp-784630
MMD-1697 Co2B4Mo 2 14 orthorhombic Immm [71] -0.415 . MP 0.00 0.00 . . . . . . DFT mp-10055
MMD-1722 Co(BMo)2 2 10 orthorhombic Immm [71] -0.506 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1069105
MMD-2011 Sc3CoC4 2 16 orthorhombic Immm [71] -0.528 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-5075
MMD-2103 Zr(GaFe)6 2 26 orthorhombic Immm [71] -0.299 0 (stable) MP 0.84 0.70 . . . . . . DFT mp-1103910
MMD-2181 Zr(AlFe)6 2 26 orthorhombic Immm [71] -0.406 0 (stable) MP 0.77 0.66 . . . . . . DFT mp-1215723
MMD-2219 Sc(AlFe)6 2 26 orthorhombic Immm [71] -0.402 0 (stable) MP 0.75 0.64 . . . . . . DFT mp-1219472
MMD-2193 Y(Fe5Si)2 2 26 orthorhombic Immm [71] -0.252 . MP 1.56 1.43 . . . . . . DFT mp-1216179
MMD-2220 Sc(Fe5Si)2 2 26 orthorhombic Immm [71] -0.256 . MP 1.54 1.46 . . . . . . DFT mp-1219497
MMD-2111 Sc(GaFe)6 2 26 orthorhombic Immm [71] -0.309 0 (stable) MP 0.83 0.69 . . . . . . DFT mp-11438
MMD-2372 Sc3FeC4 2 16 orthorhombic Immm [71] -0.512 0 (stable) MP 0.07 0.07 . . . . . . DFT mp-3155
MMD-2334 Fe2B4Mo 2 14 orthorhombic Immm [71] -0.403 . MP 0.20 0.28 . . . . . . DFT mp-15722
MMD-2592 Mn4NiSe5 2 20 orthorhombic Immm [71] -0.081 . MP 1.34 0.92 c 1.49 1.14 -0.36 . . DFT mp-1222176
MMD-2660 Al9Co2Ni 8 96 orthorhombic Immm [71] -0.397 . MP 0.00 0.00 . . . . . . DFT mp-1228742
MMD-2688 Mn10CoN8 2 38 orthorhombic Immm [71] -0.158 . MP 0.96 1.04 . . . . . . DFT mp-1245992
MMD-2714 Mn10FeN8 2 38 orthorhombic Immm [71] -0.156 . MP 1.02 1.10 b 0.57 -0.06 -0.63 . . DFT mp-1246793
MMD-2810 Mn2B4Mo 2 14 orthorhombic Immm [71] -0.466 . MP 0.50 0.68 . . . . . . DFT mp-1078108
MMD-2916 Mn2CrSe3 2 12 orthorhombic Immm [71] -0.321 . MP 2.19 1.31 . . . . . . DFT mp-1221987
MMD-3006 ZrMnSi2 12 48 orthorhombic Immm [71] -0.697 . MP 0.26 0.20 . . . . . . DFT mp-18059
MMD-3099 Sc3NiC4 2 16 orthorhombic Immm [71] -0.507 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1025464
MMD-3105 Y2GaNi2 2 10 orthorhombic Immm [71] -0.560 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1070755
MMD-3192 Y3(SiNi)2 2 14 orthorhombic Immm [71] -0.712 . MP 0.00 0.00 . . . . . . DFT mp-1207763
MMD-3447 Sc4Si7Ni12 6 138 orthorhombic Immm [71] -0.723 . MP 0.00 0.00 . . . . . . DFT mp-567443
MMD-3452 Sc6Si11Ni18 4 140 orthorhombic Immm [71] -0.767 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-570147
MMD-3386 Sc3(NiGe)4 2 22 orthorhombic Immm [71] -0.738 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-22490
MMD-3459 Y2AlNi2 2 10 orthorhombic Immm [71] -0.538 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-604516
MMD-3464 Sc9Ni5Ge8 2 44 orthorhombic Immm [71] -0.768 . MP 0.00 0.00 . . . . . . DFT mp-637866
MMD-3511 Ni(BMo)2 2 10 orthorhombic Immm [71] -0.493 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-9999
MMD-3794 CrNi2 2 6 orthorhombic Immm [71] -0.030 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-784631
MMD-3737 Cr3B4 2 14 orthorhombic Immm [71] -0.471 0.017 MP 0.00 0.00 . . . . . . DFT mp-889
MMD-3703 CrB4 2 10 orthorhombic Immm [71] -0.311 0.005 MP 0.00 0.00 . . . . . . DFT mp-27710
MMD-3635 CrN2 36 108 orthorhombic Immm [71] 0.115 0.469 MP 0.00 0.00 . . . . . . DFT mp-1096922
MMD-3774 VNi2 2 6 orthorhombic Immm [71] -0.246 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-11531
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:
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: