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: Zr-Co-B (50 entries found)
Displaying 10 entries out of 10 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-3100 Zr(NiP)2 2 10 tetragonal I4/mmm [139] -0.848 . MP 0.00 0.00 . . . . . . DFT mp-10259
MMD-3107 ZrNiP2 2 8 tetragonal P4/nmm [129] -0.958 . MP 0.00 0.00 . . . . . . DFT mp-1078514
MMD-3115 Zr2NiP2 2 10 hexagonal P6_3/mmc [194] -1.309 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1079999
MMD-3133 Zr4NiP 2 12 tetragonal P4/mcc [124] -0.672 . MP 0.00 0.00 . . . . . . DFT mp-1103567
MMD-3364 Zr6Ni20P13 1 39 hexagonal P-6 [174] -0.885 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-14298
MMD-3373 Zr2Ni12P7 1 21 hexagonal P-6 [174] -0.737 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-18648
MMD-3378 ZrNiP 2 6 hexagonal P6_3/mmc [194] -0.616 . MP 0.00 0.00 . . . . . . DFT mp-21204
MMD-3427 Zr9(NiP2)2 2 30 tetragonal P4/mbm [127] -1.005 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-505278
MMD-3430 Zr(Ni2P)2 2 14 tetragonal P4_2/mnm [136] -0.812 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-505598
MMD-3442 Zr2(NiP)3 4 32 orthorhombic Pnma [62] -1.062 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-541909
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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