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: Co-N (183 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-1489 Zn11Ni2 4 52 cubic I-43m [217] -0.152 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-11532
MMD-1502 Zn3Ni 2 8 hexagonal P6_3/mmc [194] -0.161 0.018 MP 0.00 0.00 . . . . . . DFT mp-1187948
MMD-1515 Zn22Ni3 2 50 monoclinic C2/m [12] -0.124 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1207504
MMD-1518 ZnNi4 3 15 trigonal R-3m [166] -0.033 0.066 MP 0.36 0.38 ab plane -0.55 . . . . DFT mp-1215582
MMD-1544 ZnNi 1 2 cubic Pm-3m [221] -0.234 0.014 MP 0.00 0.00 . . . . . . DFT mp-1486
MMD-1595 ZnNi 1 2 tetragonal P4/mmm [123] -0.249 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-429
MMD-1602 ZnNi 4 8 cubic F-43m [216] 0.852 1.100 MP 0.00 0.00 . . . . . . DFT mp-567903
MMD-1646 ZnNi3 1 4 cubic Pm-3m [221] -0.109 0.015 MP 0.32 0.33 a . . . 0.00 . DFT mp-971758
MMD-1647 ZnNi3 2 8 tetragonal I4/mmm [139] -0.113 0.011 MP 0.30 0.30 c 0.32 . . . . DFT mp-971804
MMD-1648 Zn3Ni 2 8 tetragonal I4/mmm [139] -0.163 0.016 MP 0.00 0.00 . . . . . . DFT mp-971941
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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