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-Se (11 entries found)
Displaying 37 entries out of 37 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-79 FeCo7N 2 18 tetragonal P4/nmm [129] 0.008 0.037 AGA search 1.37 1.53 ab plane -0.17 . . . . DFT DOI link
MMD-91 Fe5Co3N 2 18 tetragonal P4/nmm [129] -0.015 0.067 AGA search 1.88 2.01 c 1.98 . . . . DFT DOI link
MMD-98 Fe7CoN 2 18 tetragonal P4/nmm [129] -0.024 0.029 AGA search 2.01 2.11 c 1.17 . . . . DFT DOI link
MMD-384 FeCo7N 2 18 tetragonal P4/nmm [129] 0.008 0.037 AGA search 1.37 1.53 ab plane -0.15 . . . . DFT MS
MMD-390 Fe5Co3N 2 18 tetragonal P4/nmm [129] -0.016 0.067 AGA search 1.93 2.01 c 0.90 . . . . DFT MS
MMD-393 Fe7CoN 2 18 tetragonal P4/nmm [129] -0.023 0.030 AGA search 2.02 2.11 c 1.06 . . . . DFT MS
MMD-396 FeCo7N 2 18 tetragonal P4/nmm [129] 0.008 0.038 AGA search 1.36 1.54 ab plane -0.33 . . . . DFT MS
MMD-482 Fe7CoN 2 18 tetragonal P4/nmm [129] -0.024 0.029 AGA search 2.01 2.11 c 1.17 . . . . DFT MS
MMD-485 FeCo7N 2 18 tetragonal P4/nmm [129] 0.008 0.037 AGA search 1.37 1.53 ab plane -0.16 . . . . DFT MS
MMD-676 ZrCo7N 2 18 tetragonal P4/nmm [129] -0.242 0.159 AGA search 1.32 1.32 c 1.72 1.53 -0.19 . . DFT MS
MMD-678 ZrCo7N 2 18 tetragonal P4/nmm [129] -0.242 0.169 AGA search 1.32 1.32 c 1.73 . . . . DFT MS
MMD-679 ZrCo7N 2 18 tetragonal P4/nmm [129] -0.242 0.169 AGA search 1.32 1.32 c 1.68 . . . . DFT MS
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-847 Sc 4 4 tetragonal P4/nmm [129] 0.113 0.113 MP 0.01 0.01 . . . . . . DFT mp-1064244
MMD-996 MnSe 2 4 tetragonal P4/nmm [129] -0.321 0.019 MP 0.70 0.40 c 1.20 . . . . DFT mp-604910
MMD-1000 Mn2As 2 6 tetragonal P4/nmm [129] -0.128 0.028 MP 1.68 1.42 ab plane -1.47 . . . . DFT mp-610522
MMD-1048 FeSe 2 4 tetragonal P4/nmm [129] 0.250 0.519 MP 0.95 0.78 ab plane -0.11 . . . . DFT mp-1018075
MMD-1180 FeSe 2 4 tetragonal P4/nmm [129] -0.268 0 (stable) MP 0.04 0.02 . . . . . . DFT mp-20311
MMD-1182 Fe2As 2 6 tetragonal P4/nmm [129] -0.051 0.070 MP 1.09 0.98 ab plane -0.20 . . . . DFT mp-20426
MMD-1221 FeS 2 4 tetragonal P4/nmm [129] -0.509 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-505531
MMD-1316 CoS 2 4 tetragonal P4/nmm [129] -0.425 0.051 MP 0.23 0.15 c 0.91 . . . . DFT mp-1147746
MMD-1426 CoSe 2 4 tetragonal P4/nmm [129] -0.261 0.003 MP 0.17 0.10 ab plane -2.46 . . . . DFT mp-604908
MMD-1463 TiNi 2 4 tetragonal P4/nmm [129] -0.330 0.075 MP 0.00 0.00 . . . . . . DFT mp-1067475
MMD-1609 NiSe 2 4 tetragonal P4/nmm [129] -0.224 0.054 MP 0.07 0.05 . . . . . . DFT mp-571033
MMD-1638 NiS2 2 6 tetragonal P4/nmm [129] 0.095 0.394 MP 0.00 0.00 . . . . . . DFT mp-849092
MMD-2030 ScCoC2 2 8 tetragonal P4/nmm [129] -0.398 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-615314
MMD-2081 ScFeC2 2 8 tetragonal P4/nmm [129] -0.331 . MP 0.23 0.26 . . . . . . DFT mp-1080113
MMD-2766 MnFeAs 2 6 tetragonal P4/nmm [129] -0.112 . MP 1.34 1.15 ab plane -0.68 . . . . DFT mp-505803
MMD-2799 MnCuAs 2 6 tetragonal P4/nmm [129] 0.004 . MP 1.20 0.96 . . . . . . DFT mp-1018800
MMD-2800 MnGaGe 2 6 tetragonal P4/nmm [129] -0.095 . MP 0.71 0.54 . . . . . . DFT mp-1018802
MMD-3021 MnAlGe 2 6 tetragonal P4/nmm [129] -0.195 0 (stable) MP 0.67 0.52 . . . . . . DFT mp-20757
MMD-3022 MnVAs 2 6 tetragonal P4/nmm [129] -0.231 . MP 1.05 0.85 . . . . . . DFT mp-20791
MMD-3024 YMnSi 2 6 tetragonal P4/nmm [129] -0.586 0 (stable) MP 0.62 0.39 . . . . . . DFT mp-21249
MMD-3107 ZrNiP2 2 8 tetragonal P4/nmm [129] -0.958 . MP 0.00 0.00 . . . . . . DFT mp-1078514
MMD-3118 ScNiC2 2 8 tetragonal P4/nmm [129] -0.355 . MP 0.00 0.00 . . . . . . DFT mp-1086667
MMD-3692 Cr2As 2 6 tetragonal P4/nmm [129] -0.043 0.081 MP 0.21 0.18 . . . . . . DFT mp-20552
MMD-3722 CrSe 2 4 tetragonal P4/nmm [129] -0.310 0.136 MP 0.19 0.11 . . . . . . DFT mp-604915
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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