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: Zn-Fe (6 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-2473 MnGaNi2 1 4 tetragonal P4/mmm [123] -0.247 . MP 1.06 1.01 ab plane -0.36 . . . . DFT mp-1066921
MMD-2489 Mn3Ga4Ni9 1 16 tetragonal P4/mmm [123] -0.262 . MP 0.82 0.80 ab plane -0.71 . . . . DFT mp-1188501
MMD-2490 Mn3Ga4Ni9 1 16 cubic Pm-3m [221] -0.257 . MP 0.82 0.79 a . . . 0.00 . DFT mp-1189147
MMD-2500 Mn2GaNi 4 16 cubic Fm-3m [225] -0.037 . MP 1.80 1.58 a . . . 0.00 . DFT mp-1206407
MMD-2503 MnGa2Ni 4 16 cubic Fm-3m [225] -0.138 . MP 0.77 0.67 . . . . . . DFT mp-1206866
MMD-2586 Mn2GaNi 2 8 tetragonal I-4m2 [119] 0.058 . MP 0.00 0.00 . . . . . . DFT mp-1222026
MMD-2588 MnGa2Ni9 1 12 tetragonal P4/mmm [123] -0.217 0 (stable) MP 0.45 0.46 c 0.10 . . . . DFT mp-1222110
MMD-2737 MnGaNi2 4 16 cubic Fm-3m [225] -0.267 . MP 1.03 0.99 a . . . 0.00 . DFT mp-20228
MMD-2773 MnGaNi2 2 8 tetragonal I4/mmm [139] -0.274 0 (stable) MP 1.04 1.00 ab plane -1.56 . . . . DFT mp-601285
MMD-2774 MnGaNi2 14 56 orthorhombic Pnnm [58] -0.270 . MP 1.04 1.01 . . . . . . DFT mp-606675
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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