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-Ni-B (3 entries found)
Displaying 13 entries out of 13 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-3759 CrNi3 2 8 tetragonal I4/mmm [139] -0.020 0.003 MP 0.34 0.36 . . . . . . DFT mp-1007923
MMD-3760 CrNi3 1 4 cubic Pm-3m [221] -0.010 0.013 MP 0.55 0.57 . . . . . . DFT mp-1007974
MMD-3761 CrNi3 4 16 cubic Fm-3m [225] 0.108 0.131 MP 0.50 0.52 . . . . . . DFT mp-1007975
MMD-3762 Cr3Ni 4 16 cubic Fm-3m [225] 0.157 0.168 MP 0.88 0.85 . . . . . . DFT mp-1008275
MMD-3763 Cr3Ni 1 4 cubic Pm-3m [221] 0.132 0.143 MP 0.00 0.00 . . . . . . DFT mp-1008278
MMD-3765 Cr3Ni 2 8 tetragonal I4/mmm [139] 0.165 0.176 MP 0.16 0.17 . . . . . . DFT mp-1008284
MMD-3769 CrNi2 8 24 cubic Fd-3m [227] 0.187 0.216 MP 1.33 1.27 . . . . . . DFT mp-1077077
MMD-3770 Cr2Ni 8 24 cubic Fd-3m [227] 0.255 0.270 MP 0.00 0.00 . . . . . . DFT mp-1077252
MMD-3783 CrNi 1 2 cubic Pm-3m [221] 0.248 0.270 MP 1.48 1.42 . . . . . . DFT mp-1226196
MMD-3785 CrNi 3 6 trigonal R-3m [166] 0.138 0.160 MP 0.00 0.00 . . . . . . DFT mp-1226232
MMD-3786 Cr4Ni 4 20 orthorhombic Fmmm [69] 0.039 0.048 MP 0.00 0.00 . . . . . . DFT mp-1226243
MMD-3787 CrNi3 3 12 trigonal R-3m [166] 0.050 0.073 MP 0.21 0.23 . . . . . . DFT mp-1226338
MMD-3794 CrNi2 2 6 orthorhombic Immm [71] -0.030 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-784631
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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