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 17 entries out of 17 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-1037 FeNi3 4 16 cubic Fm-3m [225] 0.026 0.114 MP 1.11 1.16 <111> . . . -0.00 . DFT mp-1007854
MMD-1036 Fe3Ni 4 16 cubic Fm-3m [225] 0.024 0.059 MP 2.16 2.17 a . . . 0.00 . DFT mp-1007853
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-1063 FeNi3 2 8 orthorhombic Pmmn [59] -0.071 0.017 MP 1.16 1.22 a -1.13 -0.11 1.01 . . DFT mp-1079337
MMD-1057 Fe2Ni 8 24 cubic Fd-3m [227] 0.176 0.222 MP 1.60 1.61 <111> . . . -0.00 . DFT mp-1077745
MMD-1055 FeNi2 8 24 cubic Fd-3m [227] 0.107 0.188 MP 1.36 1.36 <111> . . . -0.00 . DFT mp-1072076
MMD-1123 Fe2Ni 1 3 trigonal P-3m1 [164] 0.046 0.091 MP 1.90 1.93 c 1.21 . . . . DFT mp-1224697
MMD-1139 Fe3Ni2 2 10 tetragonal P4/mmm [123] -0.034 0.021 MP 1.79 1.83 c 0.31 . . . . DFT mp-1225009
MMD-1126 Fe3Ni 2 8 orthorhombic Cmmm [65] 0.002 0.037 MP 2.01 2.03 b -0.11 -0.85 -0.74 . . DFT mp-1224780
MMD-1159 FeNi3 1 4 cubic Pm-3m [221] -0.088 0 (stable) MP 1.21 1.27 <111> . . . -0.00 . DFT mp-1418
MMD-1141 FeNi3 3 12 trigonal R-3m [166] -0.011 0.077 MP 1.11 1.17 c 0.35 . . . . DFT mp-1225078
MMD-1137 FeNi 3 6 trigonal R-3m [166] 0.002 0.071 MP 1.61 1.66 c 0.77 . . . . DFT mp-1224976
MMD-1136 FeNi 2 4 orthorhombic Cmmm [65] 0.015 0.084 MP 1.64 1.70 b 0.58 -0.73 -1.32 . . DFT mp-1224965
MMD-1128 Fe3Ni 3 12 trigonal R-3m [166] 0.089 0.123 MP 2.02 2.09 c 1.39 . . . . DFT mp-1224827
MMD-1199 FeNi 1 2 tetragonal P4/mmm [123] -0.069 0 (stable) MP 1.63 1.69 c 0.30 . . . . DFT mp-2213
MMD-1283 Fe3Ni 1 4 cubic Pm-3m [221] 0.042 0.077 MP 2.04 2.06 a . . . 0.00 . DFT mp-999189
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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