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: Zr-Co (42 entries found)
Displaying 19 entries out of 19 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-686 ZrCo7N2 2 20 orthorhombic Pmc2_1 [26] -0.202 0.197 AGA search 1.07 1.11 a -0.61 -2.27 -1.66 . . DFT MS
MMD-687 ZrCo7N2 2 20 orthorhombic Pmc2_1 [26] -0.202 0.198 AGA search 1.08 1.12 a -0.63 -0.85 -0.22 . . DFT MS
MMD-1850 Y10Ga3Co7 2 40 orthorhombic Pmc2_1 [26] -0.345 0 (stable) MP 0.14 0.08 . . . . . . DFT mp-1217060
MMD-2232 Fe2AsP 2 8 orthorhombic Pmc2_1 [26] -0.355 . MP 0.23 0.22 a -0.15 0.45 0.60 . . DFT mp-1224707
MMD-2243 Fe6BC 2 16 orthorhombic Pmc2_1 [26] -0.091 . MP 1.46 1.76 c 0.17 0.40 0.23 . . DFT mp-1225026
MMD-2259 CrFeP2 2 8 orthorhombic Pmc2_1 [26] -0.562 . MP 0.49 0.48 . . . . . . DFT mp-1226245
MMD-2262 CrFeB2 2 8 orthorhombic Pmc2_1 [26] -0.424 . MP 0.52 0.73 . . . . . . DFT mp-1226310
MMD-2547 MnNiP2 2 8 orthorhombic Pmc2_1 [26] -0.524 . MP 0.17 0.17 c 0.11 0.11 -0.00 . . DFT mp-1221342
MMD-2557 MnFeP2 2 8 orthorhombic Pmc2_1 [26] -0.593 . MP 0.45 0.45 a -0.92 -0.90 0.02 . . DFT mp-1221626
MMD-2566 MnCoB2 2 8 orthorhombic Pmc2_1 [26] -0.393 . MP 0.49 0.72 c 0.22 0.04 -0.18 . . DFT mp-1221680
MMD-2577 Mn3NiP2 2 12 orthorhombic Pmc2_1 [26] -0.517 0 (stable) MP 1.06 1.07 a -1.83 -0.91 0.92 . . DFT mp-1221804
MMD-2624 FeCoB2 2 8 orthorhombic Pmc2_1 [26] -0.377 . MP 0.27 0.40 c 0.23 0.41 0.18 . . DFT mp-1224999
MMD-2884 MnVP2 2 8 orthorhombic Pmc2_1 [26] -0.679 . MP 0.00 0.00 . . . . . . DFT mp-1221555
MMD-2890 MnCrP2 2 8 orthorhombic Pmc2_1 [26] -0.560 . MP 0.33 0.32 . . . . . . DFT mp-1221673
MMD-2912 Mn2AsP 2 8 orthorhombic Pmc2_1 [26] -0.389 . MP 0.79 0.69 . . . . . . DFT mp-1221923
MMD-3292 GaNi4Ge3 2 16 orthorhombic Pmc2_1 [26] -0.299 . MP 0.00 0.00 . . . . . . DFT mp-1224915
MMD-3531 Mn2SiNi2Ge 2 12 orthorhombic Pmc2_1 [26] -0.357 . MP 0.96 0.90 a -0.65 -0.55 0.11 . . DFT mp-1221860
MMD-3532 Mn2FeCoP2 2 12 orthorhombic Pmc2_1 [26] -0.588 0 (stable) MP 0.95 0.98 a -0.52 -0.30 0.21 . . DFT mp-1221920
MMD-3539 Mn2Co2SiGe 2 12 orthorhombic Pmc2_1 [26] -0.309 . MP 1.21 1.13 a -0.19 0.15 0.34 . . DFT mp-1222109
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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