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: Mn-Ga-Ni (10 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-991 Mn4Si7 4 44 orthorhombic Pcca [54] -0.421 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-568121
MMD-915 Mn5Si3 2 16 hexagonal P6_3/mcm [193] -0.243 0.141 MP 0.01 0.01 . . . . . . DFT mp-1111
MMD-955 MnSi 4 8 cubic P2_13 [198] -0.455 0 (stable) MP 0.49 0.49 <111> . . . -0.03 . DFT mp-1431
MMD-943 Mn3Si 1 4 tetragonal P4/mmm [123] -0.211 0.103 MP 0.28 0.30 c 0.49 . . . . DFT mp-1221697
MMD-998 Mn5Si2 8 56 tetragonal P4_12_12 [92] -0.264 0.070 MP 0.63 0.63 . . . . . . DFT mp-608655
MMD-929 Mn5Si2 8 56 tetragonal P4_12_12 [92] -0.173 0.162 MP 0.55 0.54 . . . . . . DFT mp-1198479
MMD-965 Mn3Si 4 16 cubic Fm-3m [225] -0.314 0 (stable) MP 0.25 0.26 . . . . . . DFT mp-20211
MMD-990 Mn11Si19 4 120 tetragonal P-4n2 [118] -0.417 0.005 MP 0.02 0.02 . . . . . . DFT mp-567968
MMD-1005 Mn14Si23 2 74 orthorhombic Pnnm [58] 0.161 0.586 MP 0.54 0.49 . . . . . . DFT mp-650285
MMD-1007 Mn4Si7 4 44 tetragonal P-4c2 [116] -0.421 0.000 MP 0.00 0.00 . . . . . . DFT mp-680339
MMD-1010 Mn15Si26 4 164 tetragonal I-42d [122] -0.418 0.003 MP 0.01 0.01 . . . . . . DFT mp-752
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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