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-Mo (7 entries found)
Displaying 24 entries out of 24 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-935 ZrMn3 3 12 trigonal P3m1 [156] -0.105 0.040 MP 0.53 0.45 c 1.95 . . . . DFT mp-1215293
MMD-1886 Al6CoCu3 1 10 trigonal P3m1 [156] -0.304 . MP 0.00 0.00 . . . . . . DFT mp-1228194
MMD-1861 Nb3Co8Si 1 12 trigonal P3m1 [156] -0.162 . MP 0.25 0.23 . . . . . . DFT mp-1220724
MMD-2227 Nb3AlFe8 1 12 trigonal P3m1 [156] -0.190 . MP 0.75 0.68 . . . . . . DFT mp-1220667
MMD-2231 Fe2CuS3 1 6 trigonal P3m1 [156] -0.235 . MP 1.05 0.68 c 0.41 . . . . DFT mp-1224687
MMD-2168 Zn2FeS3 1 6 trigonal P3m1 [156] -0.583 . MP 0.66 0.38 c 0.80 . . . . DFT mp-1215436
MMD-2222 Sc(TiFe3)2 4 36 trigonal P3m1 [156] -0.281 . MP 0.93 0.81 . . . . . . DFT mp-1220247
MMD-2230 Nb3Fe8Si 1 12 trigonal P3m1 [156] -0.150 . MP 0.82 0.75 . . . . . . DFT mp-1220756
MMD-2422 FeCuS2 1 4 trigonal P3m1 [156] -0.228 . MP 0.94 0.56 c 1.30 . . . . DFT mp-753211
MMD-2618 FeCuNi 1 3 trigonal P3m1 [156] 0.071 . MP 1.01 1.08 c 2.51 . . . . DFT mp-1224973
MMD-2858 Zr3Mn8Al 1 12 trigonal P3m1 [156] -0.208 0 (stable) MP 0.24 0.20 . . . . . . DFT mp-1215704
MMD-2903 Mn8Nb3Si 1 12 trigonal P3m1 [156] -0.161 . MP 0.14 0.13 . . . . . . DFT mp-1221787
MMD-2881 MnZn3S4 1 8 trigonal P3m1 [156] -0.737 . MP 0.62 0.35 . . . . . . DFT mp-1221534
MMD-2873 MnZnS2 1 4 trigonal P3m1 [156] -0.657 . MP 1.25 0.69 . . . . . . DFT mp-1221502
MMD-2919 Mn10C3N 1 14 trigonal P3m1 [156] 0.048 . MP 1.67 1.82 . . . . . . DFT mp-1222027
MMD-2874 MnZnSe2 1 4 trigonal P3m1 [156] -0.529 . MP 1.25 0.59 . . . . . . DFT mp-1221503
MMD-2857 Zr3TiMn8 1 12 trigonal P3m1 [156] -0.203 . MP 0.38 0.31 . . . . . . DFT mp-1215398
MMD-2880 MnZn4S5 2 20 trigonal P3m1 [156] -0.751 . MP 0.50 0.28 . . . . . . DFT mp-1221533
MMD-2899 Mn8Nb3Al 1 12 trigonal P3m1 [156] -0.196 0 (stable) MP 0.09 0.09 . . . . . . DFT mp-1221748
MMD-2859 Zr3Mn8Si 1 12 trigonal P3m1 [156] -0.178 . MP 0.16 0.14 . . . . . . DFT mp-1215733
MMD-3260 Sc3(Ga2Ni)2 2 18 trigonal P3m1 [156] -0.535 . MP 0.00 0.00 . . . . . . DFT mp-1219410
MMD-3279 Nb3SiNi8 1 12 trigonal P3m1 [156] -0.194 . MP 0.01 0.00 . . . . . . DFT mp-1220646
MMD-3230 Y2Ga3Ni 1 6 trigonal P3m1 [156] -0.637 . MP 0.00 0.00 . . . . . . DFT mp-1216091
MMD-3227 YZr2Ni15 1 18 trigonal P3m1 [156] -0.286 . MP 0.13 0.12 . . . . . . DFT mp-1216007
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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