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: V-Ga-Fe (3 entries found)
Displaying 40 entries out of 40 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-1063 FeNi3 2 8 orthorhombic Pmmn [59] -0.071 0.017 MP 1.16 1.22 a -1.13 -0.11 1.01 . . DFT mp-1079337
MMD-1485 Ni3Mo 2 8 orthorhombic Pmmn [59] -0.102 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-11506
MMD-1543 NbNi3 2 8 orthorhombic Pmmn [59] -0.311 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1451
MMD-1658 SiNi 2 4 orthorhombic Pmmn [59] -0.453 0.040 MP 0.00 0.00 . . . . . . DFT mp-999192
MMD-1681 ZrN2 2 6 orthorhombic Pmmn [59] -0.787 0.416 MP 0.00 0.00 . . . . . . DFT mp-1178600
MMD-1798 YCo3P2 6 36 orthorhombic Pmmn [59] -0.938 0 (stable) MP 0.13 0.11 . . . . . . DFT mp-1203265
MMD-1931 Co2CuN2 2 10 orthorhombic Pmmn [59] 0.388 . MP 0.00 0.01 . . . . . . DFT mp-1246956
MMD-1941 Zn5CoN4 2 20 orthorhombic Pmmn [59] 0.283 . MP 0.29 0.29 . . . . . . DFT mp-1247475
MMD-1943 Co5CuN4 2 20 orthorhombic Pmmn [59] 0.259 . MP 0.00 0.00 . . . . . . DFT mp-1247509
MMD-2060 ZnCo2S5 2 16 orthorhombic Pmmn [59] -0.259 . MP 0.00 0.00 . . . . . . DFT mvc-12859
MMD-2330 Zn5FeN4 2 20 orthorhombic Pmmn [59] 0.268 . MP 0.00 0.00 . . . . . . DFT mp-1247479
MMD-2449 ZnFe2S5 2 16 orthorhombic Pmmn [59] -0.183 . MP 0.27 0.17 . . . . . . DFT mvc-134
MMD-2666 Mn5NiN4 2 20 orthorhombic Pmmn [59] -0.101 . MP 0.67 0.75 c 1.88 1.45 -0.43 . . DFT mp-1245394
MMD-2668 MnNi5N4 2 20 orthorhombic Pmmn [59] 0.130 . MP 0.00 0.00 . . . . . . DFT mp-1245431
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-2698 CoNi5N4 2 20 orthorhombic Pmmn [59] 0.263 . MP 0.00 0.00 . . . . . . DFT mp-1246265
MMD-2704 FeCo5N4 2 20 orthorhombic Pmmn [59] 0.140 . MP 0.00 0.00 . . . . . . DFT mp-1246461
MMD-2705 Co5NiN4 2 20 orthorhombic Pmmn [59] 0.225 . MP 0.00 0.00 . . . . . . DFT mp-1246516
MMD-2707 Mn2NiN2 2 10 orthorhombic Pmmn [59] -0.181 . MP 1.12 1.38 c 0.50 0.50 0.00 . . DFT mp-1246609
MMD-2711 FeNi5N4 2 20 orthorhombic Pmmn [59] 0.211 . MP 0.00 0.00 . . . . . . DFT mp-1246672
MMD-2716 Fe2NiN2 2 10 orthorhombic Pmmn [59] 0.152 . MP 0.37 0.47 a -0.56 0.04 0.60 . . DFT mp-1247015
MMD-2721 Fe5NiN4 2 20 orthorhombic Pmmn [59] 0.130 . MP 0.00 0.00 . . . . . . DFT mp-1247266
MMD-2722 Fe5CoN4 2 20 orthorhombic Pmmn [59] 0.099 . MP 0.06 0.08 . . . . . . DFT mp-1247267
MMD-2724 MnCo5N4 2 20 orthorhombic Pmmn [59] 0.079 . MP 0.00 0.00 . . . . . . DFT mp-1247289
MMD-2726 Mn2FeN2 2 10 orthorhombic Pmmn [59] -0.157 . MP 1.11 1.39 c 1.25 2.85 1.60 . . DFT mp-1247361
MMD-2727 MnFe5N4 2 20 orthorhombic Pmmn [59] 0.016 . MP 0.01 0.02 . . . . . . DFT mp-1247476
MMD-2728 Mn5CoN4 2 20 orthorhombic Pmmn [59] -0.047 . MP 0.12 0.15 . . . . . . DFT mp-1247508
MMD-2729 Mn5FeN4 2 20 orthorhombic Pmmn [59] -0.103 . MP 0.70 0.86 b 0.39 -0.58 -0.97 . . DFT mp-1247514
MMD-2827 Zr3(MnGa3)2 2 22 orthorhombic Pmmn [59] -0.461 0 (stable) MP 0.35 0.24 . . . . . . DFT mp-1191025
MMD-2969 MnZn5N4 2 20 orthorhombic Pmmn [59] 0.176 . MP 0.29 0.26 . . . . . . DFT mp-1246273
MMD-2984 Mn5CuN4 2 20 orthorhombic Pmmn [59] -0.006 . MP 0.65 0.74 . . . . . . DFT mp-1246923
MMD-2993 Mn2CuN2 2 10 orthorhombic Pmmn [59] -0.078 . MP 1.15 1.36 . . . . . . DFT mp-1247503
MMD-3083 Mn2ZnS5 2 16 orthorhombic Pmmn [59] -0.337 . MP 0.75 0.44 . . . . . . DFT mvc-12972
MMD-3110 TiCuNi2 2 8 orthorhombic Pmmn [59] -0.339 . MP 0.00 0.00 . . . . . . DFT mp-1079193
MMD-3329 Zn5NiN4 2 20 orthorhombic Pmmn [59] 0.292 . MP 0.00 0.00 . . . . . . DFT mp-1245758
MMD-3336 ZnNi5N4 2 20 orthorhombic Pmmn [59] 0.310 . MP 0.00 0.00 . . . . . . DFT mp-1246248
MMD-3388 Ni8Ge2B3 2 26 orthorhombic Pmmn [59] -0.313 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-22703
MMD-3461 Ni6Mo2P3 2 22 orthorhombic Pmmn [59] -0.469 . MP 0.00 0.00 . . . . . . DFT mp-630883
MMD-3515 ZnNi2S5 2 16 orthorhombic Pmmn [59] -0.239 . MP 0.00 0.00 . . . . . . DFT mvc-12967
MMD-3750 Cr2S5 2 14 orthorhombic Pmmn [59] -0.236 0.274 MP 0.00 0.00 . . . . . . DFT mvc-11309
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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