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: Y-Ga-Co (10 entries found)
Displaying 47 entries out of 47 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-722 Fe2Si 4 12 tetragonal P4/mmm [123] -0.361 0.023 AGA search 0.69 0.75 ab plane -0.13 . . . . DFT DOI link
MMD-723 Fe3Si2 2 10 tetragonal P4/m [83] -0.402 0.033 AGA search 0.42 0.46 c 0.21 . . . . DFT DOI link
MMD-724 Fe3Si2 4 20 monoclinic P2_1/m [11] -0.390 0.045 AGA search 0.47 0.50 c 0.25 0.17 -0.08 . . DFT DOI link
MMD-725 Fe3Si 8 32 orthorhombic Cmcm [63] -0.279 0.041 AGA search 1.04 1.11 . . . . . . DFT DOI link
MMD-726 Fe6Si 4 28 orthorhombic Cmmm [65] -0.167 0.016 AGA search 1.55 1.63 . . . . . . DFT DOI link
MMD-727 Fe3Si2 8 40 monoclinic C2/m [12] -0.421 0.014 AGA search 0.41 0.45 . . . . . . DFT DOI link
MMD-728 Fe7Si2 4 36 orthorhombic Cmmm [65] -0.275 0.009 AGA search 1.32 1.40 . . . . . . DFT DOI link
MMD-729 Fe4Si3 2 14 tetragonal I4/mmm [139] -0.392 0.064 AGA search 0.36 0.40 c 0.90 . . . . DFT DOI link
MMD-730 FeSi 1 2 cubic Pm-3m [221] -0.484 0.027 AGA search 0.00 0.00 . . . . . . DFT DOI link
MMD-731 Fe2Si 8 24 orthorhombic Cmcm [63] -0.378 0.006 AGA search 0.69 0.75 . . . . . . DFT DOI link
MMD-732 Fe2Si 4 12 tetragonal P4/nmm [129] -0.374 0.010 AGA search 0.71 0.77 c 0.09 . . . . DFT DOI link
MMD-733 Fe2Si 8 24 monoclinic C2/m [12] -0.363 0.021 AGA search 0.68 0.74 . . . . . . DFT DOI link
MMD-734 Fe2Si 4 12 monoclinic P2/m [10] -0.362 0.021 AGA search 0.66 0.72 b -0.06 -0.08 -0.02 . . DFT DOI link
MMD-735 Fe3Si2 8 40 monoclinic C2/m [12] -0.421 0.014 AGA search 0.41 0.45 . . . . . . DFT DOI link
MMD-736 Fe7Si2 4 36 orthorhombic Cmmm [65] -0.276 0.009 AGA search 1.33 1.40 . . . . . . DFT DOI link
MMD-737 Fe7Si 4 32 triclinic P1 [1] -0.157 0.003 AGA search 1.82 1.88 . . . . . . DFT DOI link
MMD-738 Fe8Si 4 36 triclinic P-1 [2] -0.134 0.008 AGA search 1.89 1.94 . . . . . . DFT DOI link
MMD-739 FeSi 1 2 hexagonal P-6m2 [187] -0.334 0.177 AGA search 0.35 0.36 c 0.74 . . . . DFT DOI link
MMD-740 FeSi 4 8 monoclinic C2/m [12] -0.420 0.092 AGA search 0.00 0.00 . . . . . . DFT DOI link
MMD-741 Fe5Si4 4 36 monoclinic P2/m [10] -0.435 0.034 AGA search 0.25 0.28 . . . . . . DFT DOI link
MMD-742 Fe7Si3 4 40 monoclinic P2_1/m [11] -0.329 0.029 AGA search 0.93 1.00 . . . . . . DFT DOI link
MMD-743 Fe7Si3 4 40 monoclinic Pm [6] -0.332 0.026 AGA search 0.90 0.97 . . . . . . DFT DOI link
MMD-744 Fe7Si3 4 40 monoclinic P2/m [10] -0.340 0.018 AGA search 0.86 0.92 . . . . . . DFT DOI link
MMD-745 Fe3Si 4 16 cubic Fm-3m [225] -0.320 0.000 AGA search 1.24 1.32 . . . . . . DFT DOI link
MMD-746 Fe3Si 4 16 orthorhombic Cmcm [63] -0.284 0.035 AGA search 1.17 1.24 a -0.30 0.28 0.58 . . DFT DOI link
MMD-747 Fe3Si 8 32 monoclinic C2/m [12] -0.285 0.035 AGA search 1.33 1.39 . . . . . . DFT DOI link
MMD-748 Fe4Si 8 40 monoclinic C2/m [12] -0.230 0.026 AGA search 1.62 1.68 . . . . . . DFT DOI link
MMD-749 Fe5Si 4 24 triclinic P1 [1] -0.182 0.031 AGA search 1.73 1.79 . . . . . . DFT DOI link
MMD-750 Fe5Si 4 24 monoclinic P2_1/m [11] -0.165 0.048 AGA search 1.74 1.79 . . . . . . DFT DOI link
MMD-751 Fe5Si 4 24 monoclinic C2/m [12] -0.172 0.041 AGA search 1.71 1.77 . . . . . . DFT DOI link
MMD-752 Fe6Si 4 28 triclinic P-1 [2] -0.163 0.020 AGA search 1.76 1.82 . . . . . . DFT DOI link
MMD-753 Fe6Si 4 28 triclinic P1 [1] -0.163 0.019 AGA search 1.80 1.85 . . . . . . DFT DOI link
MMD-754 Fe6Si 4 28 monoclinic Pm [6] -0.140 0.043 AGA search 1.75 1.81 . . . . . . DFT DOI link
MMD-755 Fe7Si 4 32 triclinic P-1 [2] -0.149 0.011 AGA search 1.84 1.90 . . . . . . DFT DOI link
MMD-756 Fe8Si 4 36 triclinic P1 [1] -0.131 0.011 AGA search 1.86 1.92 . . . . . . DFT DOI link
MMD-1102 Fe5Si3 8 64 cubic Ia-3d [230] -0.209 0.206 MP 0.82 0.86 . . . . . . DFT mp-1196624
MMD-1144 Fe4Si 4 20 orthorhombic Fmmm [69] -0.072 0.184 MP 1.77 1.76 a -0.32 0.20 0.52 . . DFT mp-1225135
MMD-1145 Fe2Si 2 6 tetragonal I4/mmm [139] -0.260 0.124 MP 0.79 0.85 c 2.04 . . . . DFT mp-1225177
MMD-1146 Fe2Si 2 6 tetragonal P4/mmm [123] -0.316 0.067 MP 0.76 0.81 c 1.30 . . . . DFT mp-1225186
MMD-1149 Fe3Si 1 4 tetragonal P4/mmm [123] -0.226 0.094 MP 1.26 1.32 c 2.20 . . . . DFT mp-1225210
MMD-1163 FeSi2 16 48 orthorhombic Cmce [64] -0.444 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1714
MMD-1174 Fe11Si5 1 16 cubic Pm-3m [221] -0.351 0.016 MP 0.79 0.85 a . . . 0.00 . DFT mp-19800
MMD-1185 FeSi2 1 3 tetragonal P4/mmm [123] -0.383 0.061 MP 0.00 0.00 . . . . . . DFT mp-20738
MMD-1198 Fe3Si 4 16 cubic Fm-3m [225] -0.320 0 (stable) MP 1.25 1.32 a . . . 0.00 . DFT mp-2199
MMD-1205 Fe2Si 2 6 trigonal P-3m1 [164] -0.380 0.004 MP 0.68 0.73 ab plane -0.69 . . . . DFT mp-22787
MMD-1220 Fe5Si3 2 16 hexagonal P6_3/mcm [193] -0.383 0.033 MP 0.95 0.98 ab plane -2.46 . . . . DFT mp-449
MMD-1275 FeSi 4 8 cubic P2_13 [198] -0.511 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-871
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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