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: Mn-Se (6 entries found)
Displaying 8 entries out of 8 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-2549 Mn5Fe5Si6 2 32 orthorhombic Amm2 [38] -0.335 . MP 0.78 0.78 b -0.56 -0.61 -0.06 . . DFT mp-1221382
MMD-2550 Mn5Fe5Si6 2 32 orthorhombic Amm2 [38] -0.366 . MP 1.25 1.23 a -1.76 -1.75 0.01 . . DFT mp-1221407
MMD-2554 MnFeSi4 1 6 tetragonal P4/mmm [123] -0.347 . MP 0.08 0.08 . . . . . . DFT mp-1221606
MMD-2555 MnFeSi2 2 8 monoclinic P2_1 [4] -0.473 . MP 0.24 0.25 b 0.07 -0.07 -0.14 . . DFT mp-1221619
MMD-2559 MnFe3Si8 1 12 tetragonal P4/mmm [123] -0.365 . MP 0.03 0.03 . . . . . . DFT mp-1221641
MMD-2569 MnFe4Si3 4 32 orthorhombic Amm2 [38] -0.375 . MP 1.05 1.07 b -1.93 -1.96 -0.02 . . DFT mp-1221713
MMD-2575 Mn3Fe3Si2 3 24 trigonal R3m [160] -0.266 . MP 0.64 0.68 ab plane -0.04 . . . . DFT mp-1221761
MMD-2768 MnFe2Si 4 16 cubic Fm-3m [225] -0.335 0 (stable) MP 0.75 0.80 a . . . 0.01 . DFT mp-5529
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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