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-Nb-Si (3 entries found)
Displaying 22 entries out of 22 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-872 Sc 8 8 tetragonal I4/mcm [140] 0.211 0.211 MP 0.00 0.00 . . . . . . DFT mp-567308
MMD-910 MnGe2 4 12 tetragonal I4/mcm [140] -0.024 0.044 MP 0.46 0.37 ab plane -0.17 . . . . DFT mp-1094140
MMD-966 Mn2B 4 12 tetragonal I4/mcm [140] -0.391 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-20318
MMD-1077 Zr2Fe 4 12 tetragonal I4/mcm [140] -0.157 0.009 MP 0.00 0.00 . . . . . . DFT mp-1159
MMD-1173 Fe2B 4 12 tetragonal I4/mcm [140] -0.312 0 (stable) MP 1.23 1.59 ab plane -0.38 . . . . DFT mp-1915
MMD-1191 FeGe2 4 12 tetragonal I4/mcm [140] -0.061 0.020 MP 0.40 0.33 ab plane -1.52 . . . . DFT mp-21117
MMD-1411 Sc2Co 4 12 tetragonal I4/mcm [140] -0.249 0.009 MP 0.00 0.00 . . . . . . DFT mp-30562
MMD-1420 Co2B 4 12 tetragonal I4/mcm [140] -0.258 0.015 MP 0.69 0.93 ab plane -1.06 . . . . DFT mp-493
MMD-1429 Zr2Co 4 12 tetragonal I4/mcm [140] -0.267 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-628
MMD-1470 Ga5Ni 4 24 tetragonal I4/mcm [140] -0.167 0.006 MP 0.00 0.00 . . . . . . DFT mp-1095578
MMD-1577 Ni2B 4 12 tetragonal I4/mcm [140] -0.290 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-2536
MMD-1592 Zr2Ni 4 12 tetragonal I4/mcm [140] -0.336 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-328
MMD-1774 YCo9Si4 4 56 tetragonal I4/mcm [140] -0.490 . MP 0.36 0.34 . . . . . . DFT mp-1193464
MMD-2010 Nb9Co4Ge 4 56 tetragonal I4/mcm [140] -0.201 . MP 0.00 0.00 . . . . . . DFT mp-505764
MMD-2439 Fe5B2P 4 32 tetragonal I4/mcm [140] -0.391 0 (stable) MP 1.06 1.29 c 0.48 . . . . DFT mp-9913
MMD-2841 Mn3GeN 4 20 tetragonal I4/mcm [140] -0.193 . MP 1.06 1.11 . . . . . . DFT mp-1205588
MMD-2995 Mn5B2P 4 32 tetragonal I4/mcm [140] -0.468 0 (stable) MP 1.02 1.21 . . . . . . DFT mp-12633
MMD-3030 Mn3GeC 4 20 tetragonal I4/mcm [140] -0.095 . MP 1.03 1.06 . . . . . . DFT mp-22706
MMD-3683 Cr5B3 4 32 tetragonal I4/mcm [140] -0.432 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-15617
MMD-3685 Cr2B 4 12 tetragonal I4/mcm [140] -0.387 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-15809
MMD-3716 Cr5Ge3 4 32 tetragonal I4/mcm [140] 0.014 0.114 MP 0.01 0.01 . . . . . . DFT mp-568324
MMD-3727 Cr5Si3 4 32 tetragonal I4/mcm [140] -0.315 0.043 MP 0.00 0.00 . . . . . . DFT mp-7506
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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