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: Ti-Co-Ni (5 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-896 MnP 4 8 cubic F-43m [216] 0.042 0.649 MP 1.12 0.76 a . . . 0.00 . DFT mp-1009135
MMD-961 Mn2P 3 9 hexagonal P-62m [189] -0.498 0 (stable) MP 1.16 1.16 ab plane -0.41 . . . . DFT mp-1849
MMD-963 Mn3P 8 32 tetragonal I-4 [82] -0.353 0.021 MP 0.26 0.27 . . . . . . DFT mp-19884
MMD-978 MnP 4 8 orthorhombic Pnma [62] -0.607 0 (stable) MP 0.69 0.67 a -1.53 -0.95 0.58 . . DFT mp-2662
MMD-985 MnP4 2 10 triclinic P-1 [2] -0.361 0.000 MP 0.00 0.00 . . . . . . DFT mp-487
MMD-993 MnP4 6 30 triclinic P-1 [2] -0.362 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-569522
MMD-994 MnP4 16 80 monoclinic C2/c [15] -0.360 0.002 MP 0.00 0.00 . . . . . . DFT mp-571193
MMD-1011 MnP2 2 6 orthorhombic Pnnm [58] -0.434 0.037 MP 0.33 0.29 a -0.41 -0.19 0.22 . . DFT mp-754064
MMD-1012 MnP4 8 40 monoclinic C2/c [15] -0.322 0.040 MP 0.20 0.15 . . . . . . DFT mp-755453
MMD-1013 MnP4 6 30 monoclinic P2_1/c [14] -0.310 0.051 MP 0.20 0.15 . . . . . . DFT mp-769096
MMD-1026 MnP 2 4 hexagonal P6_3/mmc [194] -0.452 0.156 MP 0.94 0.85 ab plane -0.02 . . . . DFT mp-999516
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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