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: Cr-Ni-N (5 entries found)
Displaying 9 entries out of 9 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-2478 FeNiP 3 9 hexagonal P-62m [189] -0.466 . MP 0.42 0.44 ab plane -0.83 . . . . DFT mp-1080653
MMD-2594 Fe2NiP 8 32 tetragonal I-4 [82] -0.339 . MP 1.04 1.08 ab plane -0.61 . . . . DFT mp-1224713
MMD-2600 Fe3NiP4 1 8 monoclinic Pm [6] -0.570 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1224771
MMD-2603 Fe3Ni3P2 4 32 monoclinic C2 [5] -0.386 . MP 0.80 0.84 a -0.35 -0.18 0.17 . . DFT mp-1224865
MMD-2622 FeNiP6 4 32 monoclinic C2/m [12] -0.418 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1224986
MMD-2627 Fe7Ni5P4 1 16 triclinic P1 [1] -0.385 . MP 0.89 0.93 . . . . . . DFT mp-1225022
MMD-2637 Fe5Ni4P3 4 48 triclinic P1 [1] -0.384 . MP 0.85 0.90 . . . . . . DFT mp-1225371
MMD-2639 Fe4Ni5P3 4 48 triclinic P1 [1] -0.391 . MP 0.73 0.77 . . . . . . DFT mp-1225419
MMD-2771 Fe2NiP 8 32 tetragonal I-4 [82] -0.383 . MP 0.94 1.00 c 0.11 . . . . DFT mp-571370
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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