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-Ni-N (9 entries found)
Displaying 10 entries out of a total of 3,826 entries.
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-1 Fe 2 2 cubic Im-3m [229] 0.000 0 (stable) bcc Fe 2.23 2.18 a 0.00 0.00 0.00 0.01 953.2 DFT mp-13
MMD-2 Co 2 2 hexagonal P6_3/mmc [194] 0.000 0 (stable) hcp Co 1.61 1.72 c 0.22 0.22 0.00 . 1474.2 DFT mp-54
MMD-3 Ni 4 4 cubic Fm-3m [225] 0.000 0 (stable) fcc Ni 0.65 0.68 a 0.00 0.00 0.00 0.00 401.8 DFT mp-23
MMD-4 FeCo5N2 2 16 monoclinic C2 [5] 0.040 0.073 AGA search 0.80 0.95 b -0.29 -0.34 -0.05 . . DFT DOI link
MMD-5 FeCo5N2 2 16 orthorhombic Amm2 [38] 0.063 0.096 AGA search 1.06 1.25 c 0.63 1.35 0.71 . . DFT DOI link
MMD-462 Fe4Co2N 4 28 orthorhombic Imm2 [44] -0.018 0.067 AGA search 1.86 2.02 c 0.97 1.70 0.73 . . DFT MS
MMD-2172 Zn4FeS5 3 30 trigonal R3m [160] -0.677 . MP 0.40 0.23 . . . . . . DFT mp-1215515
MMD-2791 Ti2MnNi 4 16 cubic Fm-3m [225] -0.335 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-865712
MMD-2855 ZrTiMn4 2 12 trigonal P-3m1 [164] -0.220 . MP 0.33 0.28 . . . . . . DFT mp-1215230
MMD-3187 Nb2NiS4 1 7 trigonal P-3m1 [164] -0.546 . MP 0.00 0.00 . . . . . . DFT mp-1206548
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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