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: Ga-Fe-N (8 entries found)
Displaying 12 entries out of 12 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-2469 MnSiNi 4 12 cubic F-43m [216] -0.242 . MP 1.00 0.86 <111> . . . -0.00 . DFT mp-1062306
MMD-2508 Mn3SiNi 4 20 cubic P2_13 [198] -0.200 . MP 0.74 0.77 a . . . 0.01 . DFT mp-1210618
MMD-2551 Mn2SiNi 2 8 tetragonal I-4m2 [119] -0.205 . MP 0.01 0.01 . . . . . . DFT mp-1221538
MMD-2552 MnSi2Ni 2 8 monoclinic P2_1 [4] -0.469 . MP 0.25 0.25 a -0.05 0.16 0.21 . . DFT mp-1221554
MMD-2553 MnSiNi2 1 4 tetragonal P4/mmm [123] -0.262 . MP 0.99 0.98 ab plane -1.03 . . . . DFT mp-1221579
MMD-2579 Mn4Si3Ni5 2 24 orthorhombic Amm2 [38] -0.307 . MP 1.24 1.20 b -0.11 -0.19 -0.08 . . DFT mp-1221824
MMD-2743 MnSiNi 4 12 orthorhombic Pnma [62] -0.480 0 (stable) MP 0.93 0.91 a -0.66 -0.57 0.08 . . DFT mp-20949
MMD-2751 Mn6Si7Ni16 4 116 cubic Fm-3m [225] -0.425 0 (stable) MP 0.78 0.77 . . . . . . DFT mp-22290
MMD-2769 MnSiNi 2 6 hexagonal P6_3/mmc [194] -0.244 . MP 0.71 0.72 c 0.27 . . . . DFT mp-567353
MMD-2780 Mn3SiNi2 16 96 cubic Fd-3m [227] -0.179 . MP 1.81 1.67 . . . . . . DFT mp-669554
MMD-2796 MnSiNi2 4 16 cubic Fm-3m [225] -0.351 . MP 0.97 0.98 a . . . 0.00 . DFT mp-999508
MMD-2797 Mn2SiNi 4 16 cubic F-43m [216] -0.270 . MP 0.94 0.97 a . . . 0.09 . DFT mp-999558
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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