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: Zn-Fe (6 entries found)
Displaying 15 entries out of 15 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-2676 Mn(Fe5N4)2 2 38 monoclinic C2/m [12] 0.116 . MP 0.57 0.72 . . . . . . DFT mp-1245641
MMD-2678 Mn3(FeN2)2 4 36 monoclinic C2/c [15] -0.116 . MP 0.10 0.12 . . . . . . DFT mp-1245673
MMD-2685 Mn2FeN2 1 5 trigonal P-3m1 [164] 0.053 . MP 0.31 0.38 c 0.39 . . . . DFT mp-1245879
MMD-2686 Mn2FeN2 4 20 orthorhombic Cmc2_1 [36] 0.002 . MP 0.54 0.60 a -1.31 -1.14 0.18 . . DFT mp-1245907
MMD-2692 Mn2Fe9N8 2 38 monoclinic C2/m [12] 0.123 . MP 0.64 0.76 . . . . . . DFT mp-1246147
MMD-2702 Mn8Fe3N8 2 38 monoclinic C2/m [12] -0.152 . MP 1.40 1.74 c 0.87 0.50 -0.37 . . DFT mp-1246446
MMD-2708 Mn3Fe3N5 2 22 triclinic P-1 [2] 1.203 . MP 0.34 0.41 . . . . . . DFT mp-1246617
MMD-2710 Mn3(FeN)8 2 38 monoclinic C2/m [12] 0.050 . MP 0.78 0.90 . . . . . . DFT mp-1246668
MMD-2712 Mn3(FeN2)2 4 36 orthorhombic Pnna [52] 0.028 . MP 0.02 0.02 . . . . . . DFT mp-1246755
MMD-2714 Mn10FeN8 2 38 orthorhombic Immm [71] -0.156 . MP 1.02 1.10 b 0.57 -0.06 -0.63 . . DFT mp-1246793
MMD-2723 Mn3FeN3 2 14 hexagonal P6_3/mmc [194] -0.169 . MP 0.98 1.06 . . . . . . DFT mp-1247277
MMD-2725 Mn(FeN)2 1 5 trigonal P-3m1 [164] 0.029 . MP 0.55 0.70 ab plane -0.28 . . . . DFT mp-1247340
MMD-2726 Mn2FeN2 2 10 orthorhombic Pmmn [59] -0.157 . MP 1.11 1.39 c 1.25 2.85 1.60 . . DFT mp-1247361
MMD-2727 MnFe5N4 2 20 orthorhombic Pmmn [59] 0.016 . MP 0.01 0.02 . . . . . . DFT mp-1247476
MMD-2729 Mn5FeN4 2 20 orthorhombic Pmmn [59] -0.103 . MP 0.70 0.86 b 0.39 -0.58 -0.97 . . DFT mp-1247514
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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