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: Co-P (9 entries found)
Displaying 43 entries out of 43 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-162 YCo5 6 36 trigonal R3m [160] -0.064 0.058 AGA search 1.19 1.02 c 0.62 . . . . DFT DOI link
MMD-167 ZrCo5 6 36 trigonal R3m [160] -0.135 0.055 AGA search 1.05 0.96 c 0.07 . . . . DFT DOI link
MMD-926 Mn5Al8 6 78 trigonal R3m [160] -0.184 0.078 MP 0.01 0.01 . . . . . . DFT mp-1194040
MMD-1050 Fe3S4 3 21 trigonal R3m [160] -0.150 0.368 MP 0.49 0.38 . . . . . . DFT mp-10188
MMD-1546 NiS 9 18 trigonal R3m [160] -0.363 0.016 MP 0.00 0.00 . . . . . . DFT mp-1547
MMD-1547 NiSe 9 18 trigonal R3m [160] -0.278 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-15651
MMD-1524 Ni3S2 3 15 trigonal R3m [160] -0.188 0.174 MP 0.00 0.00 . . . . . . DFT mp-1220109
MMD-1836 Zr3AlCo8 3 36 trigonal R3m [160] -0.327 . MP 0.10 0.08 . . . . . . DFT mp-1215811
MMD-1838 YZr2Co9 3 36 trigonal R3m [160] -0.204 . MP 0.76 0.65 . . . . . . DFT mp-1215821
MMD-1843 Zr3Co8Si 3 36 trigonal R3m [160] -0.292 . MP 0.43 0.38 . . . . . . DFT mp-1216086
MMD-1862 Nb3Co8Si 3 36 trigonal R3m [160] -0.157 . MP 0.19 0.18 . . . . . . DFT mp-1220858
MMD-1892 CoCN 3 9 trigonal R3m [160] 0.312 . MP 0.00 0.00 . . . . . . DFT mp-1245659
MMD-2174 Zn4FeSe5 3 30 trigonal R3m [160] -0.556 . MP 0.39 0.20 . . . . . . DFT mp-1215532
MMD-2171 Zn3FeS4 3 24 trigonal R3m [160] -0.642 . MP 0.49 0.29 . . . . . . DFT mp-1215502
MMD-2182 Zr3Fe8Si 3 36 trigonal R3m [160] -0.265 . MP 1.10 0.92 . . . . . . DFT mp-1215750
MMD-2180 Zr3AlFe8 3 36 trigonal R3m [160] -0.307 0 (stable) MP 1.04 0.86 . . . . . . DFT mp-1215720
MMD-2169 ZnFeS2 3 12 trigonal R3m [160] -0.468 . MP 0.98 0.57 c 1.43 . . . . DFT mp-1215469
MMD-2092 FeCuS2 3 12 trigonal R3m [160] -0.271 . MP 0.24 0.19 . . . . . . DFT mp-1096975
MMD-2233 Fe23(BC)3 3 87 trigonal R3m [160] -0.079 . MP 1.65 1.91 . . . . . . DFT mp-1224758
MMD-2172 Zn4FeS5 3 30 trigonal R3m [160] -0.677 . MP 0.40 0.23 . . . . . . DFT mp-1215515
MMD-2071 Al2FeS4 3 21 trigonal R3m [160] -0.762 . MP 0.47 0.28 c 0.59 . . . . DFT mp-1025204
MMD-2424 FeCu5S4 3 30 trigonal R3m [160] -0.138 . MP 0.38 0.27 . . . . . . DFT mp-760980
MMD-2528 Zr3MnCo8 3 36 trigonal R3m [160] -0.252 . MP 0.82 0.73 . . . . . . DFT mp-1215872
MMD-2466 MnCoN2 3 12 trigonal R3m [160] -0.158 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1029367
MMD-2575 Mn3Fe3Si2 3 24 trigonal R3m [160] -0.266 . MP 0.64 0.68 ab plane -0.04 . . . . DFT mp-1221761
MMD-2628 Fe3Ni3Ge2 3 24 trigonal R3m [160] -0.070 . MP 0.86 0.85 c 0.57 . . . . DFT mp-1225085
MMD-2626 FeCoPt2 3 12 trigonal R3m [160] -0.008 . MP 1.26 1.09 ab plane -0.97 . . . . DFT mp-1225018
MMD-2638 Fe3Co3Ge2 3 24 trigonal R3m [160] -0.030 . MP 1.25 1.24 c 0.20 . . . . DFT mp-1225391
MMD-2635 Fe3Co3Si2 3 24 trigonal R3m [160] -0.374 0 (stable) MP 1.34 1.41 c 0.04 . . . . DFT mp-1225227
MMD-2653 CoNiPt2 3 12 trigonal R3m [160] 0.003 . MP 0.78 0.66 c 3.60 . . . . DFT mp-1226094
MMD-2875 MnZn4Se5 3 30 trigonal R3m [160] -0.639 . MP 0.50 0.24 . . . . . . DFT mp-1221510
MMD-2905 Mn3Al2V3 3 24 trigonal R3m [160] -0.229 . MP 0.71 0.64 . . . . . . DFT mp-1221807
MMD-2804 Mn(AlS2)2 3 21 trigonal R3m [160] -0.839 . MP 0.66 0.38 . . . . . . DFT mp-1025314
MMD-2811 Mn(GaS2)2 3 21 trigonal R3m [160] -0.364 . MP 0.01 0.01 . . . . . . DFT mp-1078110
MMD-2872 MnZnSe2 3 12 trigonal R3m [160] -0.531 0 (stable) MP 1.25 0.59 . . . . . . DFT mp-1221500
MMD-2937 MnCrN2 3 12 trigonal R3m [160] -0.311 . MP 0.61 0.85 . . . . . . DFT mp-1245401
MMD-2958 MnVN2 3 12 trigonal R3m [160] -0.549 . MP 0.42 0.47 . . . . . . DFT mp-1245875
MMD-3284 Ni43(GeB4)3 3 174 trigonal R3m [160] -0.257 . MP 0.03 0.04 . . . . . . DFT mp-1220773
MMD-3215 ZnCu2Ni 3 12 trigonal R3m [160] -0.035 . MP 0.00 0.00 . . . . . . DFT mp-1215413
MMD-3529 MnFeSeS 3 12 trigonal R3m [160] -0.051 . MP 0.62 0.52 . . . . . . DFT mp-1221700
MMD-3525 ZrScMnNi3 3 18 trigonal R3m [160] -0.397 . MP 0.44 0.36 ab plane -0.79 . . . . DFT mp-1215226
MMD-3691 Al8Cr5 6 78 trigonal R3m [160] -0.058 0.081 MP 0.26 0.21 . . . . . . DFT mp-19954
MMD-3810 CrCoPt2 3 12 trigonal R3m [160] 0.028 . MP 0.28 0.24 . . . . . . DFT mp-1226287
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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