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: Nb-Co (8 entries found)
Displaying 26 entries out of 26 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-137 Co6N 4 28 orthorhombic Imma [74] 0.073 0.073 AGA search 1.22 1.38 b -0.87 -0.90 -0.03 . . DFT DOI link
MMD-180 Fe6N 4 28 orthorhombic Imma [74] -0.004 0.035 AGA search 1.88 2.04 c 0.45 0.73 0.28 . . DFT MS
MMD-813 Co5Ge2 4 28 orthorhombic Imma [74] -0.043 0.072 AGA search 0.53 0.54 b 0.68 -0.71 -1.39 . . DFT MS
MMD-2064 Y(CoS2)2 4 28 orthorhombic Imma [74] -0.849 . MP 0.14 0.09 . . . . . . DFT mvc-16778
MMD-2187 YFeCu 4 12 orthorhombic Imma [74] -0.053 . MP 0.43 0.31 . . . . . . DFT mp-1215980
MMD-2263 CrFeS4 4 24 orthorhombic Imma [74] -0.240 . MP 0.48 0.30 . . . . . . DFT mp-1226336
MMD-2185 YAlFe 4 12 orthorhombic Imma [74] -0.305 . MP 0.55 0.35 . . . . . . DFT mp-1215937
MMD-2073 Al(FeS2)2 4 28 orthorhombic Imma [74] -0.492 . MP 0.71 0.50 . . . . . . DFT mp-1045438
MMD-2332 Al(FeS2)2 4 28 orthorhombic Imma [74] -0.492 . MP 0.71 0.50 c 3.77 1.19 -2.58 . . DFT mp-1252156
MMD-2515 ZrMnNi 4 12 orthorhombic Imma [74] -0.282 . MP 0.73 0.57 a -0.42 0.32 0.74 . . DFT mp-1215234
MMD-2516 ZrFeCo 4 12 orthorhombic Imma [74] -0.310 . MP 0.71 0.58 c 1.17 0.27 -0.90 . . DFT mp-1215271
MMD-2517 ZrCoNi 4 12 orthorhombic Imma [74] -0.375 . MP 0.00 0.00 . . . . . . DFT mp-1215275
MMD-2532 YMnCo 4 12 orthorhombic Imma [74] -0.065 . MP 1.15 0.80 b -0.32 -0.93 -0.60 . . DFT mp-1215953
MMD-2533 YCoNi 4 12 orthorhombic Imma [74] -0.284 . MP 0.29 0.23 b 0.06 -0.08 -0.14 . . DFT mp-1215957
MMD-2530 YMnFe 4 12 orthorhombic Imma [74] 0.044 . MP 1.00 0.72 b 0.31 -0.44 -0.75 . . DFT mp-1215943
MMD-2534 YFeCo 4 12 orthorhombic Imma [74] -0.150 0 (stable) MP 0.96 0.70 b -0.24 -1.91 -1.67 . . DFT mp-1215958
MMD-2536 YFeNi 4 12 orthorhombic Imma [74] -0.220 . MP 0.68 0.50 c 0.85 0.52 -0.34 . . DFT mp-1215987
MMD-2782 Co(NiS2)2 4 28 orthorhombic Imma [74] -0.442 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-674355
MMD-2860 YMnAl 4 12 orthorhombic Imma [74] -0.235 . MP 0.90 0.54 . . . . . . DFT mp-1215934
MMD-3086 Y(MnS2)2 4 28 orthorhombic Imma [74] -1.048 . MP 1.29 0.69 . . . . . . DFT mvc-16600
MMD-3320 AlCrNi 4 12 orthorhombic Imma [74] -0.043 . MP 0.29 0.26 . . . . . . DFT mp-1228985
MMD-3356 Al(NiS2)2 4 28 orthorhombic Imma [74] -0.439 . MP 0.19 0.14 . . . . . . DFT mp-1257394
MMD-3553 CoCuNiS4 4 28 orthorhombic Imma [74] -0.392 . MP 0.00 0.00 . . . . . . DFT mp-1226116
MMD-3604 CrN2 32 96 orthorhombic Imma [74] 0.104 0.458 MP 0.00 0.00 . . . . . . DFT mp-1016081
MMD-3642 CrN2 64 192 orthorhombic Imma [74] 0.116 0.470 MP 0.00 0.00 . . . . . . DFT mp-1096961
MMD-3638 CrN2 48 144 orthorhombic Imma [74] 0.109 0.462 MP 0.00 0.00 . . . . . . DFT mp-1096931
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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