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-B (14 entries found)
Displaying 16 entries out of 16 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-2466 MnCoN2 3 12 trigonal R3m [160] -0.158 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1029367
MMD-2665 Mn3Co8N9 4 80 monoclinic P2_1/c [14] 0.176 . MP 0.06 0.07 . . . . . . DFT mp-1245346
MMD-2674 Mn(CoN)2 1 5 trigonal P-3m1 [164] 0.096 . MP 0.73 0.91 c 1.71 . . . . DFT mp-1245597
MMD-2675 Mn(CoN)2 2 10 orthorhombic Pmmn [59] 0.191 . MP 0.53 0.67 b -0.27 -0.45 -0.17 . . DFT mp-1245606
MMD-2679 Mn2CoN2 2 10 monoclinic C2/m [12] -0.018 . MP 0.28 0.33 c 1.20 0.47 -0.72 . . DFT mp-1245700
MMD-2687 Mn(CoN)3 2 14 monoclinic P2_1/m [11] 0.159 . MP 0.20 0.24 . . . . . . DFT mp-1245959
MMD-2688 Mn10CoN8 2 38 orthorhombic Immm [71] -0.158 . MP 0.96 1.04 . . . . . . DFT mp-1245992
MMD-2691 Mn(CoN)4 2 18 triclinic P-1 [2] 0.175 . MP 0.02 0.02 . . . . . . DFT mp-1246097
MMD-2693 Mn3(CoN)8 2 38 monoclinic C2/m [12] 0.158 . MP 0.21 0.27 . . . . . . DFT mp-1246172
MMD-2695 Mn3CoN3 4 28 orthorhombic Cmcm [63] -0.081 . MP 0.88 0.99 . . . . . . DFT mp-1246223
MMD-2706 Mn2CoN2 2 10 tetragonal I4/mmm [139] -0.173 . MP 1.31 1.61 ab plane -0.23 . . . . DFT mp-1246571
MMD-2709 Mn2CoN2 4 20 orthorhombic Cmc2_1 [36] 0.088 . MP 0.44 0.47 . . . . . . DFT mp-1246667
MMD-2715 Mn10CoN9 4 80 monoclinic P2_1/c [14] 0.011 . MP 0.01 0.01 . . . . . . DFT mp-1246831
MMD-2720 Mn2Co9N8 2 38 monoclinic C2/m [12] 0.203 . MP 0.05 0.06 . . . . . . DFT mp-1247229
MMD-2724 MnCo5N4 2 20 orthorhombic Pmmn [59] 0.079 . MP 0.00 0.00 . . . . . . DFT mp-1247289
MMD-2728 Mn5CoN4 2 20 orthorhombic Pmmn [59] -0.047 . MP 0.12 0.15 . . . . . . DFT mp-1247508
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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