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: Ni-S (25 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-2954 Mn5(SiN3)3 8 136 orthorhombic Cmce [64] -0.123 . MP 0.91 0.88 . . . . . . DFT mp-1245771
MMD-2992 Mn3(SiN3)2 6 66 orthorhombic Pnnm [58] -0.252 . MP 0.89 0.97 . . . . . . DFT mp-1247490
MMD-2967 Mn2Si5N8 8 120 orthorhombic Pbca [61] -0.738 . MP 0.67 0.66 . . . . . . DFT mp-1246181
MMD-2949 Mn7SiN6 4 56 orthorhombic Pbcn [60] -0.055 . MP 0.20 0.24 . . . . . . DFT mp-1245612
MMD-2968 Mn3Si6N11 2 40 tetragonal P4bm [100] -0.484 . MP 0.60 0.61 . . . . . . DFT mp-1246222
MMD-2935 Mn3SiN4 2 16 orthorhombic Pmn2_1 [31] -0.326 . MP 0.89 1.04 . . . . . . DFT mp-1245396
MMD-2970 MnSi7N10 2 36 monoclinic Pc [7] -0.852 . MP 0.28 0.27 . . . . . . DFT mp-1246278
MMD-2990 Mn2Si4N7 4 52 orthorhombic Cmc2_1 [36] -0.576 . MP 0.69 0.75 . . . . . . DFT mp-1247373
MMD-3037 MnSiN2 4 16 orthorhombic Pna2_1 [33] -0.606 . MP 1.25 1.31 . . . . . . DFT mp-3606
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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