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: Fe-Si (47 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-3605 CrC 1 2 hexagonal P-6m2 [187] -0.093 0.052 MP 0.00 0.00 . . . . . . DFT mp-1018050
MMD-3664 Cr3C 4 16 orthorhombic Pnma [62] -0.123 0.012 MP 0.00 0.00 . . . . . . DFT mp-1189286
MMD-3666 Cr7C3 8 80 hexagonal P6_3mc [186] -0.157 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1196316
MMD-3677 Cr2C 1 3 trigonal P-3m1 [164] -0.107 0.056 MP 0.00 0.00 . . . . . . DFT mp-1226378
MMD-3690 Cr7C3 4 40 orthorhombic Pnma [62] -0.157 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-19855
MMD-3696 Cr3C2 4 20 orthorhombic Pnma [62] -0.174 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-20937
MMD-3719 Cr3C2 4 20 orthorhombic Cmcm [63] -0.147 0.027 MP 0.00 0.00 . . . . . . DFT mp-570112
MMD-3721 CrC 4 8 cubic Fm-3m [225] 0.082 0.227 MP 0.62 0.84 . . . . . . DFT mp-579
MMD-3723 Cr23C6 4 116 cubic Fm-3m [225] -0.116 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-723
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:
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: