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-N (183 entries found)
Displaying 45 entries out of 45 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-783 Fe3Co3S2 2 16 monoclinic Pm [6] -0.084 0.205 AGA search 1.30 1.32 a -0.16 0.56 0.72 . . DFT MS
MMD-743 Fe7Si3 4 40 monoclinic Pm [6] -0.332 0.026 AGA search 0.90 0.97 . . . . . . DFT DOI link
MMD-693 ZrCo9N2 1 12 monoclinic Pm [6] -0.109 0.170 AGA search 1.11 1.14 a -0.41 0.41 0.82 . . DFT MS
MMD-775 FeCo5S2 2 16 monoclinic Pm [6] -0.022 0.253 AGA search 0.80 0.84 a -0.77 0.34 1.10 . . DFT MS
MMD-790 Fe2CoS 4 16 monoclinic Pm [6] -0.098 0.191 AGA search 1.45 1.45 a -0.31 0.51 0.82 . . DFT MS
MMD-754 Fe6Si 4 28 monoclinic Pm [6] -0.140 0.043 AGA search 1.75 1.81 . . . . . . DFT DOI link
MMD-800 Fe3Co3S2 2 16 monoclinic Pm [6] -0.101 0.188 AGA search 1.37 1.27 c 0.33 0.96 0.63 . . DFT MS
MMD-779 FeCo2S 4 16 monoclinic Pm [6] -0.068 0.222 AGA search 1.18 1.21 a -0.21 0.27 0.48 . . DFT MS
MMD-815 Co5Ge 4 24 monoclinic Pm [6] -0.040 0.027 AGA search 1.15 1.20 c 0.32 0.15 -0.17 . . DFT MS
MMD-807 Co4Ge 4 20 monoclinic Pm [6] -0.045 0.035 AGA search 1.03 1.07 a -0.07 0.99 1.06 . . DFT MS
MMD-780 FeCo2S 4 16 monoclinic Pm [6] -0.067 0.223 AGA search 1.17 1.20 a -0.20 -0.07 0.12 . . DFT MS
MMD-665 Zr2Co18N 1 21 monoclinic Pm [6] -0.098 0.171 AGA search 1.26 1.25 a -0.27 -0.12 0.14 . . DFT MS
MMD-1031 MnN 2 4 monoclinic Pm [6] -0.016 0.271 MP 0.71 0.84 a -0.14 0.34 0.48 . . DFT mvc-13808
MMD-1363 Co4B 3 15 monoclinic Pm [6] -0.112 0.051 MP 1.06 1.27 a -0.91 -0.41 0.51 . . DFT mp-1226103
MMD-1881 Cr2CoP3 4 24 monoclinic Pm [6] -0.550 . MP 0.24 0.24 . . . . . . DFT mp-1226398
MMD-2202 V9Ga4Fe3 1 16 monoclinic Pm [6] -0.216 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1216513
MMD-2215 Ti3Fe5P4 1 12 monoclinic Pm [6] -0.917 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1217193
MMD-2093 Fe65(BN)6 1 77 monoclinic Pm [6] -0.049 . MP 1.97 1.95 . . . . . . DFT mp-1097708
MMD-2228 Nb3FeSe10 1 14 monoclinic Pm [6] -0.632 . MP 0.00 0.00 . . . . . . DFT mp-1220711
MMD-2248 Fe3(Se2S)2 2 18 monoclinic Pm [6] -0.384 . MP 0.00 0.00 . . . . . . DFT mp-1225204
MMD-2241 FeMo3As4 1 8 monoclinic Pm [6] -0.182 . MP 0.37 0.27 . . . . . . DFT mp-1225013
MMD-2417 FeCu5S4 1 10 monoclinic Pm [6] -0.162 . MP 0.42 0.30 . . . . . . DFT mp-675830
MMD-2441 VFe11C4 1 16 monoclinic Pm [6] 0.213 . MP 1.17 1.40 . . . . . . DFT mp-995285
MMD-2576 Mn3FeAs4 1 8 monoclinic Pm [6] -0.222 . MP 0.70 0.58 b 2.24 -0.02 -2.25 . . DFT mp-1221780
MMD-2571 MnFe3P2 3 18 monoclinic Pm [6] -0.494 0 (stable) MP 1.17 1.20 b -0.00 -0.88 -0.88 . . DFT mp-1221737
MMD-2599 Fe3NiAs4 1 8 monoclinic Pm [6] -0.214 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1224770
MMD-2573 Mn3FeP4 1 8 monoclinic Pm [6] -0.596 . MP 0.56 0.56 b -0.77 -0.95 -0.18 . . DFT mp-1221749
MMD-2600 Fe3NiP4 1 8 monoclinic Pm [6] -0.570 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1224771
MMD-2644 CoSi4Ni3 1 8 monoclinic Pm [6] -0.523 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1226011
MMD-2654 Co7NiP4 1 12 monoclinic Pm [6] -0.529 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1226111
MMD-2901 Mn4AsP3 1 8 monoclinic Pm [6] -0.497 . MP 0.74 0.68 . . . . . . DFT mp-1221760
MMD-2898 Mn3VP4 1 8 monoclinic Pm [6] -0.622 . MP 0.56 0.53 . . . . . . DFT mp-1221742
MMD-2904 Mn3CrAs4 1 8 monoclinic Pm [6] -0.226 . MP 0.89 0.72 . . . . . . DFT mp-1221789
MMD-2915 Mn(GaS2)2 1 7 monoclinic Pm [6] -0.600 . MP 0.71 0.37 . . . . . . DFT mp-1221975
MMD-2923 Mn2CrAs3 4 24 monoclinic Pm [6] -0.220 . MP 0.91 0.73 . . . . . . DFT mp-1222085
MMD-2896 Mn3CrP4 1 8 monoclinic Pm [6] -0.588 . MP 0.69 0.66 . . . . . . DFT mp-1221731
MMD-2897 MnB4Mo3 1 8 monoclinic Pm [6] -0.462 . MP 0.24 0.28 . . . . . . DFT mp-1221732
MMD-3233 Y2(AlNi)5 3 36 monoclinic Pm [6] -0.632 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1216255
MMD-3276 NbNi3P2 3 18 monoclinic Pm [6] -0.651 . MP 0.00 0.00 . . . . . . DFT mp-1220579
MMD-3300 Cr3NiP4 1 8 monoclinic Pm [6] -0.527 . MP 0.24 0.23 . . . . . . DFT mp-1226323
MMD-3519 CrFeCoNi 2 8 monoclinic Pm [6] 0.004 . MP 0.30 0.32 . . . . . . DFT mp-1012640
MMD-3533 Mn3FeCo2P3 4 36 monoclinic Pm [6] -0.602 0 (stable) MP 0.97 1.00 b -0.33 -0.51 -0.18 . . DFT mp-1221995
MMD-3538 Mn4Co4Si3Ge 1 12 monoclinic Pm [6] -0.375 . MP 1.19 1.13 b 0.17 -0.21 -0.38 . . DFT mp-1222104
MMD-3534 Mn4CoNi3Ge4 1 12 monoclinic Pm [6] -0.221 . MP 1.02 0.91 b -0.24 -0.46 -0.22 . . DFT mp-1222036
MMD-3621 CrN2 4 12 monoclinic Pm [6] 0.330 0.684 MP 0.00 0.00 . . . . . . DFT mp-1096896
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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