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: Zr-Co-Si (9 entries found)
Displaying 50 entries out of 64 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-114 Co3N 4 16 monoclinic Cm [8] 0.124 0.124 AGA search 0.60 0.72 . . . . . . DFT DOI link
MMD-557 Zr2Co10C 2 26 monoclinic Cm [8] -0.153 0.076 AGA search 0.76 0.74 c 0.71 0.38 -0.34 . . DFT MS
MMD-605 Zr2Co17B 2 40 monoclinic Cm [8] -0.071 0.092 AGA search 1.12 1.12 c 0.79 0.97 0.18 . . DFT MS
MMD-640 Zr2Co8N 2 22 monoclinic Cm [8] -0.250 0.096 AGA search 0.90 0.85 a -0.55 0.27 0.81 . . DFT MS
MMD-763 Fe3S 8 32 monoclinic Cm [8] -0.099 0.156 AGA search 1.75 1.64 b 0.09 -0.95 -1.04 . . DFT MS
MMD-546 Zr2Co16B 2 38 monoclinic Cm [8] -0.109 0.062 AGA search 1.10 1.09 . . . . . . DFT MS
MMD-717 Nb2(FeCo)3 3 24 monoclinic Cm [8] -0.120 0.040 AGA search 0.77 0.71 . . . . . . DFT DOI link
MMD-721 Nb2(FeCo)3 3 24 monoclinic Cm [8] -0.119 0.041 AGA search 0.75 0.70 . . . . . . DFT DOI link
MMD-604 Zr2Co15B 1 18 monoclinic Cm [8] -0.123 0.057 AGA search 1.09 1.08 . . . . . . DFT MS
MMD-607 Zr2Co17B 2 40 monoclinic Cm [8] -0.070 0.092 AGA search 1.14 1.14 c 0.05 0.15 0.10 . . DFT MS
MMD-711 Ti2(FeCo)3 3 24 monoclinic Cm [8] -0.225 0.123 AGA search 0.99 0.92 . . . . . . DFT DOI link
MMD-549 Zr2Co18B 2 42 monoclinic Cm [8] -0.104 0.050 AGA search 1.18 1.17 . . . . . . DFT MS
MMD-556 Zr2Co10C 2 26 monoclinic Cm [8] -0.153 0.076 AGA search 0.75 0.74 c 0.73 0.37 -0.36 . . DFT MS
MMD-631 Zr2Co17C 2 40 monoclinic Cm [8] -0.075 0.074 AGA search 1.18 1.16 b 0.02 -0.21 -0.23 . . DFT MS
MMD-712 Ti2(FeCo)3 3 24 monoclinic Cm [8] -0.216 0.132 AGA search 0.99 0.92 . . . . . . DFT DOI link
MMD-519 ZrCo8 6 54 monoclinic Cm [8] -0.061 0.066 AGA search 1.27 1.23 b -0.05 -0.15 -0.11 . . DFT MS
MMD-587 Zr2Co12C 2 30 monoclinic Cm [8] -0.105 0.094 AGA search 0.96 0.93 a -0.43 0.10 0.53 . . DFT MS
MMD-715 Nb2(FeCo)3 3 24 monoclinic Cm [8] -0.126 0.034 AGA search 0.81 0.75 . . . . . . DFT DOI link
MMD-718 Nb2(FeCo)3 3 24 monoclinic Cm [8] -0.127 0.033 AGA search 0.77 0.72 . . . . . . DFT DOI link
MMD-720 Nb2(FeCo)3 3 24 monoclinic Cm [8] -0.127 0.033 AGA search 0.82 0.76 . . . . . . DFT DOI link
MMD-706 Ti2(FeCo)3 3 24 monoclinic Cm [8] -0.225 0.124 AGA search 0.98 0.91 . . . . . . DFT DOI link
MMD-628 Zr2Co15C 2 36 monoclinic Cm [8] -0.067 0.099 AGA search 1.07 1.05 c 0.47 0.86 0.39 . . DFT MS
MMD-588 Zr2Co12C 1 15 monoclinic Cm [8] -0.105 0.094 AGA search 0.95 0.93 . . . . . . DFT MS
MMD-761 Fe3S 8 32 monoclinic Cm [8] -0.125 0.129 AGA search 1.68 1.39 b -0.06 -0.34 -0.29 . . DFT MS
MMD-707 Ti2(FeCo)3 3 24 monoclinic Cm [8] -0.217 0.131 AGA search 0.96 0.89 . . . . . . DFT DOI link
MMD-709 Ti2(FeCo)3 3 24 monoclinic Cm [8] -0.226 0.122 AGA search 0.99 0.92 . . . . . . DFT DOI link
MMD-716 Nb2(FeCo)3 3 24 monoclinic Cm [8] -0.120 0.040 AGA search 0.76 0.71 . . . . . . DFT DOI link
MMD-799 Fe3Co3S2 4 32 monoclinic Cm [8] -0.130 0.159 AGA search 1.25 1.19 b 0.01 -0.26 -0.27 . . DFT MS
MMD-559 Zr2Co10C 1 13 monoclinic Cm [8] -0.153 0.076 AGA search 0.75 0.74 . . . . . . DFT MS
MMD-558 Zr2Co10C 2 26 monoclinic Cm [8] -0.153 0.076 AGA search 0.75 0.74 c 0.71 0.38 -0.33 . . DFT MS
MMD-589 Zr2Co12C 1 15 monoclinic Cm [8] -0.105 0.094 AGA search 0.95 0.93 . . . . . . DFT MS
MMD-705 Ti2(FeCo)3 3 24 monoclinic Cm [8] -0.225 0.124 AGA search 0.98 0.91 . . . . . . DFT DOI link
MMD-708 Ti2(FeCo)3 3 24 monoclinic Cm [8] -0.216 0.133 AGA search 0.95 0.89 . . . . . . DFT DOI link
MMD-531 Zr2Co8N 2 22 monoclinic Cm [8] -0.250 0.256 AGA search 0.90 0.85 a -0.46 0.28 0.74 . . DFT MS
MMD-603 Zr2Co15B 2 36 monoclinic Cm [8] -0.123 0.057 AGA search 1.09 1.08 c 0.26 0.10 -0.16 . . DFT MS
MMD-632 Zr2Co17C 2 40 monoclinic Cm [8] -0.076 0.074 AGA search 1.18 1.16 b 0.02 -0.23 -0.25 . . DFT MS
MMD-714 Nb2(FeCo)3 3 24 monoclinic Cm [8] -0.127 0.033 AGA search 0.81 0.75 . . . . . . DFT DOI link
MMD-1113 Zn9Fe4 4 52 monoclinic Cm [8] 0.045 0.085 MP 0.73 0.61 . . . . . . DFT mp-1215884
MMD-1258 Fe2S 14 42 monoclinic Cm [8] -0.047 0.293 MP 1.29 1.21 . . . . . . DFT mp-684641
MMD-1273 Fe2S 14 42 monoclinic Cm [8] -0.017 0.322 MP 1.17 1.10 . . . . . . DFT mp-851357
MMD-1830 Zr2CoS4 2 14 monoclinic Cm [8] -1.325 . MP 0.14 0.08 c 0.91 0.11 -0.80 . . DFT mp-1215573
MMD-1834 Zr2Ga3Co 2 12 monoclinic Cm [8] -0.513 . MP 0.00 0.00 . . . . . . DFT mp-1215776
MMD-1831 Zn4CoSe5 2 20 monoclinic Cm [8] -0.553 . MP 0.30 0.15 . . . . . . DFT mp-1215583
MMD-1919 Co(C4N3)2 6 90 monoclinic Cm [8] 0.384 . MP 0.07 0.05 . . . . . . DFT mp-1246539
MMD-2206 V(FeS2)2 2 14 monoclinic Cm [8] -0.630 . MP 0.19 0.16 . . . . . . DFT mp-1216724
MMD-2216 Ti(FeSe2)2 2 14 monoclinic Cm [8] -0.558 . MP 0.56 0.37 . . . . . . DFT mp-1217350
MMD-2208 V(FeSe2)2 2 14 monoclinic Cm [8] -0.403 . MP 0.59 0.40 . . . . . . DFT mp-1216826
MMD-2270 Al37(Fe6Cu)2 2 102 monoclinic Cm [8] -0.326 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1228719
MMD-2205 V2FeSe4 2 14 monoclinic Cm [8] -0.552 . MP 0.70 0.45 . . . . . . DFT mp-1216659
MMD-2192 Y4FeS7 2 24 monoclinic Cm [8] -1.741 . MP 0.33 0.18 . . . . . . DFT mp-1216175
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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