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: Fe-Co-N (272 entries found)
Displaying 11 entries out of 11 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-983 Mn4Al19 6 138 cubic Pm-3 [200] -0.180 0.012 MP 0.01 0.00 . . . . . . DFT mp-30526
MMD-930 MnAl 1 2 cubic Pm-3m [221] -0.214 0.043 MP 0.94 0.85 a . . . 0.00 . DFT mp-12067
MMD-913 MnAl12 2 26 cubic Im-3 [204] -0.095 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1104165
MMD-926 Mn5Al8 6 78 trigonal R3m [160] -0.184 0.078 MP 0.01 0.01 . . . . . . DFT mp-1194040
MMD-919 Mn2Al3 4 20 cubic P4_132 [213] -0.238 0.023 MP 0.00 0.00 . . . . . . DFT mp-1180309
MMD-980 Mn4Al11 1 15 triclinic P-1 [2] -0.268 0 (stable) MP 0.07 0.06 . . . . . . DFT mp-2856
MMD-957 Mn3Al10 2 26 hexagonal P6_3/mmc [194] -0.231 0.008 MP 0.19 0.15 ab plane -0.07 . . . . DFT mp-16511
MMD-934 Mn4Al9 12 156 orthorhombic Pnma [62] -0.224 0.042 MP 0.44 0.35 . . . . . . DFT mp-1212295
MMD-959 MnAl6 4 28 orthorhombic Cmcm [63] -0.168 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-173
MMD-1019 Mn3Al 4 16 cubic Fm-3m [225] -0.059 0.070 MP 0.73 0.73 <111> . . . -0.03 . DFT mp-973149
MMD-1014 MnAl 1 2 tetragonal P4/mmm [123] -0.256 0 (stable) MP 1.17 1.02 c 1.53 . . . . DFT mp-771
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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