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-Co-N (272 entries found)
Displaying 23 entries out of 23 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-536 Zr2Co11B 2 28 monoclinic P2_1/m [11] -0.165 0.067 AGA search 0.90 0.88 . . . . . . DFT MS
MMD-543 Zr2Co14B 2 34 monoclinic P2_1/m [11] -0.127 0.064 AGA search 1.02 1.02 . . . . . . DFT MS
MMD-544 Zr2Co14B 2 34 monoclinic P2_1/m [11] -0.127 0.064 AGA search 1.02 1.02 c 0.35 0.64 0.28 . . DFT MS
MMD-593 Zr(Co3N)2 2 18 monoclinic P2_1/m [11] -0.164 0.171 AGA search 1.00 1.00 a -0.70 0.21 0.91 . . DFT MS
MMD-683 Zr(Co2N)2 2 14 monoclinic P2_1/m [11] -0.345 0.122 AGA search 0.90 0.94 c 1.68 1.97 0.30 . . DFT MS
MMD-724 Fe3Si2 4 20 monoclinic P2_1/m [11] -0.390 0.045 AGA search 0.47 0.50 c 0.25 0.17 -0.08 . . DFT DOI link
MMD-742 Fe7Si3 4 40 monoclinic P2_1/m [11] -0.329 0.029 AGA search 0.93 1.00 . . . . . . DFT DOI link
MMD-750 Fe5Si 4 24 monoclinic P2_1/m [11] -0.165 0.048 AGA search 1.74 1.79 . . . . . . DFT DOI link
MMD-767 Fe3S 4 16 monoclinic P2_1/m [11] -0.118 0.136 AGA search 1.79 1.65 b -0.36 -1.19 -0.83 . . DFT MS
MMD-770 Fe3S 4 16 monoclinic P2_1/m [11] -0.118 0.136 AGA search 1.78 1.65 b 0.43 -0.57 -1.01 . . DFT MS
MMD-784 Fe3Co3S2 2 16 monoclinic P2_1/m [11] -0.082 0.207 AGA search 1.29 1.31 a -0.12 0.73 0.85 . . DFT MS
MMD-809 Co4Ge 4 20 monoclinic P2_1/m [11] -0.043 0.038 AGA search 1.01 1.04 c 0.53 1.67 1.14 . . DFT MS
MMD-811 Co4Ge 4 20 monoclinic P2_1/m [11] -0.053 0.028 AGA search 1.03 1.07 c 0.88 1.11 0.23 . . DFT MS
MMD-816 Co5Ge 2 12 monoclinic P2_1/m [11] -0.045 0.023 AGA search 1.15 1.20 a -0.62 -0.14 0.48 . . DFT MS
MMD-1060 Fe4C 2 10 monoclinic P2_1/m [11] 0.101 0.101 MP 1.49 1.75 c 0.12 0.06 -0.07 . . DFT mp-1078579
MMD-1318 Co2Mo3 2 10 monoclinic P2_1/m [11] 0.198 0.231 MP 0.00 0.00 . . . . . . DFT mp-1182516
MMD-1459 TiNi 2 4 monoclinic P2_1/m [11] -0.405 0.001 MP 0.00 0.00 . . . . . . DFT mp-1048
MMD-1980 Zr2CoP 2 8 monoclinic P2_1/m [11] -0.957 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-29152
MMD-2158 NbFeSe5 2 14 monoclinic P2_1/m [11] -0.475 . MP 0.31 0.16 . . . . . . DFT mp-1209948
MMD-2687 Mn(CoN)3 2 14 monoclinic P2_1/m [11] 0.159 . MP 0.20 0.24 . . . . . . DFT mp-1245959
MMD-2981 Mn3AlN3 2 14 monoclinic P2_1/m [11] -0.239 . MP 1.31 1.40 . . . . . . DFT mp-1246896
MMD-3595 CrN2 32 96 monoclinic P2_1/m [11] 0.116 0.470 MP 0.00 0.00 . . . . . . DFT mp-1016048
MMD-3731 Cr3S4 2 14 monoclinic P2_1/m [11] -0.663 0.017 MP 1.28 0.92 . . . . . . DFT mp-849071
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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