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-C (55 entries found)
Displaying 36 entries out of 36 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-4 FeCo5N2 2 16 monoclinic C2 [5] 0.040 0.073 AGA search 0.80 0.95 b -0.29 -0.34 -0.05 . . DFT DOI link
MMD-13 Fe2CoN 4 16 monoclinic C2 [5] -0.028 0.073 AGA search 1.28 1.50 a -1.36 -1.30 0.06 . . DFT DOI link
MMD-16 Fe5CoN2 2 16 monoclinic C2 [5] -0.047 0.045 AGA search 1.42 1.65 a -1.08 -0.48 0.60 . . DFT DOI link
MMD-118 Co4N 4 20 monoclinic C2 [5] 0.072 0.072 AGA search 0.90 1.06 b 0.09 -0.12 -0.22 . . DFT DOI link
MMD-129 Co5N 4 24 monoclinic C2 [5] 0.069 0.069 AGA search 1.08 1.24 b 0.49 -0.06 -0.55 . . DFT DOI link
MMD-226 Co4N 4 20 monoclinic C2 [5] 0.073 0.073 AGA search 0.91 1.06 b 0.07 -0.14 -0.21 . . DFT MS
MMD-249 Co4N 4 20 monoclinic C2 [5] 0.107 0.107 AGA search 0.81 1.02 b 0.22 -0.05 -0.27 . . DFT MS
MMD-253 Co5N 4 24 monoclinic C2 [5] 0.106 0.106 AGA search 0.97 1.20 b 0.40 -0.16 -0.56 . . DFT MS
MMD-260 Co5N 4 24 monoclinic C2 [5] 0.070 0.070 AGA search 1.08 1.24 b 0.50 -0.05 -0.55 . . DFT MS
MMD-261 Co5N 4 24 monoclinic C2 [5] 0.106 0.106 AGA search 0.97 1.20 b 0.40 -0.16 -0.56 . . DFT MS
MMD-267 Co4N 4 20 monoclinic C2 [5] 0.072 0.072 AGA search 0.90 1.06 b 0.09 -0.13 -0.21 . . DFT MS
MMD-295 Co4N 4 20 monoclinic C2 [5] 0.072 0.072 AGA search 0.90 1.06 b 0.09 -0.13 -0.21 . . DFT MS
MMD-298 Co4N 4 20 monoclinic C2 [5] 0.072 0.072 AGA search 0.90 1.06 b 0.09 -0.12 -0.21 . . DFT MS
MMD-299 Co4N 4 20 monoclinic C2 [5] 0.072 0.072 AGA search 0.90 1.06 b 0.09 -0.13 -0.22 . . DFT MS
MMD-338 Fe5CoN2 2 16 monoclinic C2 [5] -0.047 0.045 AGA search 1.42 1.65 a -1.08 -0.48 0.60 . . DFT MS
MMD-339 Fe2CoN 4 16 monoclinic C2 [5] -0.028 0.073 AGA search 1.28 1.50 a -1.36 -1.30 0.06 . . DFT MS
MMD-344 FeCo5N2 2 16 monoclinic C2 [5] 0.040 0.073 AGA search 0.80 0.95 b 0.20 -0.20 -0.40 . . DFT MS
MMD-345 FeCo5N2 2 16 monoclinic C2 [5] 0.044 0.077 AGA search 0.85 1.02 b -0.46 -0.75 -0.28 . . DFT MS
MMD-403 FeCo5N2 2 16 monoclinic C2 [5] 0.040 0.073 AGA search 0.80 0.95 b 0.20 -0.20 -0.40 . . DFT MS
MMD-404 FeCo5N2 2 16 monoclinic C2 [5] 0.044 0.077 AGA search 0.85 1.02 b -0.47 -0.75 -0.28 . . DFT MS
MMD-409 Fe2CoN 4 16 monoclinic C2 [5] -0.028 0.073 AGA search 1.28 1.50 a -1.36 -1.30 0.06 . . DFT MS
MMD-410 Fe5CoN2 2 16 monoclinic C2 [5] -0.047 0.045 AGA search 1.42 1.65 a -1.08 -0.47 0.60 . . DFT MS
MMD-620 Zr2Co11C 2 28 monoclinic C2 [5] -0.126 0.087 AGA search 0.96 0.93 a -0.56 -0.39 0.17 . . DFT MS
MMD-682 Zr2Co8N3 2 26 monoclinic C2 [5] -0.300 0.144 AGA search 0.67 0.69 b 0.06 -0.20 -0.27 . . DFT MS
MMD-1256 Fe8N3 6 66 monoclinic C2 [5] -0.056 0.018 MP 1.35 1.59 . . . . . . DFT mp-673174
MMD-1588 Ni19Ge12 2 62 monoclinic C2 [5] -0.298 0.001 MP 0.00 0.00 . . . . . . DFT mp-30082
MMD-2423 Fe(PS3)2 2 18 monoclinic C2 [5] -0.173 . MP 0.22 0.11 . . . . . . DFT mp-753614
MMD-2583 Mn4FeC2 4 28 monoclinic C2 [5] -0.057 . MP 0.47 0.60 b -0.22 -0.49 -0.27 . . DFT mp-1221861
MMD-2603 Fe3Ni3P2 4 32 monoclinic C2 [5] -0.386 . MP 0.80 0.84 a -0.35 -0.18 0.17 . . DFT mp-1224865
MMD-2907 Mn3Cr3P2 4 32 monoclinic C2 [5] -0.368 . MP 0.10 0.11 . . . . . . DFT mp-1221876
MMD-3486 Ni(PS3)2 2 18 monoclinic C2 [5] -0.132 . MP 0.00 0.00 . . . . . . DFT mp-769218
MMD-3544 FeNi(PS3)2 2 20 monoclinic C2 [5] -0.217 . MP 0.60 0.35 . . . . . . DFT mp-1225067
MMD-3551 CoNi(PS3)2 2 20 monoclinic C2 [5] -0.231 . MP 0.10 0.06 . . . . . . DFT mp-1226098
MMD-3617 CrN2 8 24 monoclinic C2 [5] 0.188 0.542 MP 0.00 0.00 . . . . . . DFT mp-1096888
MMD-3619 CrN2 8 24 monoclinic C2 [5] 0.212 0.566 MP 0.00 0.00 . . . . . . DFT mp-1096890
MMD-3620 CrN2 8 24 monoclinic C2 [5] 0.210 0.564 MP 0.00 0.00 . . . . . . DFT mp-1096894
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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