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: Mn-Ga-Cu (3 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-30 Fe3CoN 2 10 orthorhombic Pmm2 [25] -0.036 0.054 AGA search 1.76 1.92 c 0.23 -0.46 -0.68 . . DFT DOI link
MMD-52 Fe2Co4N 2 14 orthorhombic Pmm2 [25] -0.012 0.046 AGA search 1.56 1.71 c 0.90 0.97 0.07 . . DFT DOI link
MMD-54 Fe3Co3N 2 14 orthorhombic Pmm2 [25] -0.018 0.059 AGA search 1.60 1.76 c 0.88 1.08 0.20 . . DFT DOI link
MMD-96 Fe6Co2N 2 18 orthorhombic Pmm2 [25] -0.016 0.057 AGA search 1.96 2.08 c 2.00 1.98 -0.02 . . DFT DOI link
MMD-455 Fe3Co3N 2 14 orthorhombic Pmm2 [25] -0.018 0.059 AGA search 1.60 1.76 c 0.88 1.08 0.20 . . DFT MS
MMD-478 Fe11Co5N2 1 18 orthorhombic Pmm2 [25] -0.018 0.061 AGA search 1.92 2.04 c 1.28 1.26 -0.02 . . DFT MS
MMD-418 Fe3CoN 2 10 orthorhombic Pmm2 [25] -0.036 0.054 AGA search 1.76 1.92 c 0.23 -0.46 -0.68 . . DFT MS
MMD-348 Fe3CoN 2 10 orthorhombic Pmm2 [25] -0.036 0.054 AGA search 1.76 1.92 c 0.23 -0.45 -0.68 . . DFT MS
MMD-692 ZrCo9N2 1 12 orthorhombic Pmm2 [25] -0.123 0.180 AGA search 0.99 1.02 c 0.41 -0.59 -1.00 . . DFT MS
MMD-690 ZrCo9N2 1 12 orthorhombic Pmm2 [25] -0.120 0.178 AGA search 1.00 1.03 c 0.04 -0.19 -0.23 . . DFT MS
MMD-691 ZrCo9N2 1 12 orthorhombic Pmm2 [25] -0.123 0.177 AGA search 0.99 1.02 c 0.41 -0.59 -1.01 . . DFT MS
MMD-695 ZrCo9N2 1 12 orthorhombic Pmm2 [25] -0.120 0.181 AGA search 1.00 1.03 a -0.16 0.04 0.20 . . DFT MS
MMD-698 ZrCo9N2 1 12 orthorhombic Pmm2 [25] -0.120 0.146 AGA search 1.00 1.03 a -0.02 -0.17 -0.15 . . DFT MS
MMD-694 ZrCo9N2 1 12 orthorhombic Pmm2 [25] -0.123 0.181 AGA search 0.99 1.02 c 0.42 -0.58 -1.00 . . DFT MS
MMD-1854 Sc4CoSi7 1 12 orthorhombic Pmm2 [25] -0.470 . MP 0.00 0.00 . . . . . . DFT mp-1219384
MMD-2217 Sc4FeSi7 1 12 orthorhombic Pmm2 [25] -0.453 . MP 0.09 0.06 . . . . . . DFT mp-1219407
MMD-2442 Fe11MoC4 1 16 orthorhombic Pmm2 [25] 0.148 . MP 1.22 1.38 . . . . . . DFT mp-995434
MMD-2784 FeCoAs 6 18 orthorhombic Pmm2 [25] -0.100 . MP 0.74 0.69 c 0.44 0.12 -0.31 . . DFT mp-675526
MMD-2871 Sc4MnSi7 1 12 orthorhombic Pmm2 [25] -0.443 . MP 0.13 0.09 . . . . . . DFT mp-1219388
MMD-3246 Ti2CuNi 1 4 orthorhombic Pmm2 [25] -0.219 . MP 0.01 0.00 . . . . . . DFT mp-1217130
MMD-3250 Ti(NbNi4)3 1 16 orthorhombic Pmm2 [25] -0.340 . MP 0.00 0.00 . . . . . . DFT mp-1217370
MMD-3259 Sc4Si7Ni 1 12 orthorhombic Pmm2 [25] -0.482 . MP 0.00 0.00 . . . . . . DFT mp-1219409
MMD-3273 NbNi6Mo 1 8 orthorhombic Pmm2 [25] -0.209 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1220426
MMD-3806 Nb4CoPt3 1 8 orthorhombic Pmm2 [25] -0.476 . MP 0.07 0.05 . . . . . . DFT mp-1220433
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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