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: Cr-N (85 entries found)
Displaying 50 entries out of 132 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-20 FeCo7N2 2 20 tetragonal I4/mmm [139] 0.043 0.069 AGA search 1.37 1.55 c 1.62 . . . . DFT DOI link
MMD-24 Fe3Co5N2 2 20 tetragonal I4/mmm [139] -0.011 0.056 AGA search 1.55 1.73 c 0.94 . . . . DFT DOI link
MMD-29 Fe5Co3N2 2 20 tetragonal I4/mmm [139] -0.025 0.069 AGA search 1.68 1.86 c 2.01 . . . . DFT DOI link
MMD-93 Fe6Co2N 2 18 tetragonal I4/mmm [139] -0.023 0.051 AGA search 1.96 2.07 c 0.79 . . . . DFT DOI link
MMD-97 Fe6Co2N 2 18 tetragonal I4/mmm [139] -0.016 0.057 AGA search 1.97 2.08 c 2.71 . . . . DFT DOI link
MMD-122 Co4N 4 20 tetragonal I4/mmm [139] 0.079 0.079 AGA search 1.26 1.43 c 2.10 . . . . DFT DOI link
MMD-124 Co4N 2 10 tetragonal I4/mmm [139] 0.088 0.088 AGA search 1.23 1.40 c 3.11 . . . . DFT DOI link
MMD-157 Fe2Ni2B 2 10 tetragonal I4/mmm [139] 0.078 . AGA search 1.03 1.17 c 1.93 . . . . DFT MS
MMD-158 Fe2Ni2B 4 20 tetragonal I4/mmm [139] 0.006 . AGA search 0.93 1.11 c 1.27 . . . . DFT MS
MMD-159 Fe3NiB 4 20 tetragonal I4/mmm [139] 0.172 . AGA search 1.27 1.45 ab plane -1.49 . . . . DFT MS
MMD-160 Fe5Ni3B2 2 20 tetragonal I4/mmm [139] 0.045 . AGA search 0.87 1.04 c 1.11 . . . . DFT MS
MMD-174 Fe8N 2 18 tetragonal I4/mmm [139] -0.030 0.000 AGA search 2.11 2.21 c 0.80 . . . . DFT MS
MMD-259 Co4N 2 10 tetragonal I4/mmm [139] 0.088 0.088 AGA search 1.23 1.40 c 3.10 . . . . DFT MS
MMD-265 Co8N 2 18 tetragonal I4/mmm [139] 0.122 0.122 AGA search 1.37 1.51 ab plane -2.26 . . . . DFT MS
MMD-279 Co3Ge 2 8 tetragonal I4/mmm [139] -0.068 0.033 AGA search 0.76 0.79 ab plane -2.21 . . . . DFT MS
MMD-280 Co3Ge 2 8 tetragonal I4/mmm [139] -0.068 0.033 AGA search 0.76 0.79 ab plane -2.21 . . . . DFT MS
MMD-281 Co3Ge 6 24 tetragonal I4/mmm [139] -0.068 0.033 AGA search 0.76 0.78 . . . . . . DFT MS
MMD-337 Fe4Co4N 2 18 tetragonal I4/mmm [139] -0.015 0.060 AGA search 1.83 1.96 c 1.83 . . . . DFT MS
MMD-347 Fe7CoN2 2 20 tetragonal I4/mmm [139] -0.033 0.041 AGA search 1.81 1.98 ab plane -0.11 . . . . DFT MS
MMD-357 FeCo7N2 2 20 tetragonal I4/mmm [139] 0.043 0.069 AGA search 1.37 1.55 c 1.62 . . . . DFT MS
MMD-382 Fe4Co4N 2 18 tetragonal I4/mmm [139] -0.002 0.073 AGA search 1.50 1.66 c 0.17 . . . . DFT MS
MMD-387 Fe4Co4N 2 18 tetragonal I4/mmm [139] -0.010 0.065 AGA search 1.86 1.95 c 1.77 . . . . DFT MS
MMD-391 Fe6Co2N 2 18 tetragonal I4/mmm [139] -0.021 0.052 AGA search 1.98 2.06 c 0.80 . . . . DFT MS
MMD-395 Fe4Co4N 2 18 tetragonal I4/mmm [139] -0.011 0.064 AGA search 1.86 1.95 c 1.82 . . . . DFT MS
MMD-402 Fe4Co4N 2 18 tetragonal I4/mmm [139] 0.002 0.077 AGA search 1.47 1.66 c 0.19 . . . . DFT MS
MMD-479 Fe6Co2N 2 18 tetragonal I4/mmm [139] -0.023 0.051 AGA search 1.96 2.07 c 0.79 . . . . DFT MS
MMD-496 ZrCo6 2 14 tetragonal I4/mmm [139] -0.115 0.048 AGA search 1.16 1.09 ab plane -1.63 . . . . DFT MS
MMD-503 ZrCo6 2 14 tetragonal I4/mmm [139] -0.115 0.048 AGA search 1.15 1.09 ab plane -1.63 . . . . DFT MS
MMD-506 ZrCo6 6 42 tetragonal I4/mmm [139] -0.115 0.049 AGA search 1.16 1.10 a -0.00 1.59 1.59 . . DFT MS
MMD-507 ZrCo6 2 14 tetragonal I4/mmm [139] -0.115 0.048 AGA search 1.15 1.09 ab plane -1.61 . . . . DFT MS
MMD-508 ZrCo6 2 14 tetragonal I4/mmm [139] -0.115 0.048 AGA search 1.15 1.09 ab plane -1.64 . . . . DFT MS
MMD-509 ZrCo6 2 14 tetragonal I4/mmm [139] -0.115 0.049 AGA search 1.15 1.09 ab plane -1.64 . . . . DFT MS
MMD-530 Zr2Co14C 2 34 tetragonal I4/mmm [139] -0.102 0.074 AGA search 0.94 0.94 . . . . . . DFT MS
MMD-627 Zr2Co14C 2 34 tetragonal I4/mmm [139] -0.102 0.074 AGA search 0.94 0.94 . . . . . . DFT MS
MMD-673 Zr2Co11N2 2 30 tetragonal I4/mmm [139] -0.317 0.146 AGA search 1.23 1.22 a -0.04 -1.58 -1.54 . . DFT MS
MMD-702 Ni8N 2 18 tetragonal I4/mmm [139] 0.114 0.091 AGA search 0.21 0.24 ab plane -0.53 . . . . DFT MS
MMD-703 ZrFe6 2 14 tetragonal I4/mmm [139] -0.010 0.118 AGA search 1.71 1.54 c 0.04 . . . . DFT MS
MMD-729 Fe4Si3 2 14 tetragonal I4/mmm [139] -0.392 0.064 AGA search 0.36 0.40 c 0.90 . . . . DFT DOI link
MMD-836 Cu 2 2 tetragonal I4/mmm [139] 0.037 0.037 MP 0.00 0.00 . . . . . . DFT mp-1010136
MMD-841 Sc 2 2 tetragonal I4/mmm [139] 0.107 0.107 MP 0.02 0.01 . . . . . . DFT mp-1056366
MMD-923 Zr3Mn 2 8 tetragonal I4/mmm [139] 0.145 0.218 MP 0.94 0.52 c 0.26 . . . . DFT mp-1188041
MMD-933 Mn3Ga 2 8 tetragonal I4/mmm [139] 0.005 0.060 MP 1.25 1.19 c 1.60 . . . . DFT mp-1210627
MMD-953 Mn3N2 2 10 tetragonal I4/mmm [139] -0.172 0.102 MP 1.63 1.92 ab plane -3.59 . . . . DFT mp-12857
MMD-974 YMn12 2 26 tetragonal I4/mmm [139] 0.002 0.002 MP 0.21 0.19 . . . . . . DFT mp-22508
MMD-1020 Mn3Zn 2 8 tetragonal I4/mmm [139] 0.213 0.219 MP 0.89 0.88 ab plane -2.64 . . . . DFT mp-973181
MMD-1038 FeNi3 2 8 tetragonal I4/mmm [139] -0.072 0.016 MP 1.14 1.20 ab plane -0.82 . . . . DFT mp-1007855
MMD-1039 Fe3Ni 2 8 tetragonal I4/mmm [139] 0.040 0.074 MP 2.04 2.05 ab plane -0.52 . . . . DFT mp-1007862
MMD-1046 Cr3Fe 2 8 tetragonal I4/mmm [139] 0.250 0.250 MP 0.13 0.14 . . . . . . DFT mp-1017511
MMD-1086 Fe3Cu 2 8 tetragonal I4/mmm [139] 0.130 0.130 MP 1.90 1.87 c 0.42 . . . . DFT mp-1184311
MMD-1145 Fe2Si 2 6 tetragonal I4/mmm [139] -0.260 0.124 MP 0.79 0.85 c 2.04 . . . . DFT mp-1225177
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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