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: Al-Fe-N (6 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-3656 Cr3As 4 16 cubic Fm-3m [225] 0.141 0.234 MP 0.01 0.00 . . . . . . DFT mp-1183682
MMD-3658 Cr3As 2 8 tetragonal I4/mmm [139] 0.115 0.208 MP 0.23 0.21 . . . . . . DFT mp-1183700
MMD-3669 Cr3As 2 8 cubic Pm-3n [223] -0.072 0.021 MP 0.00 0.00 . . . . . . DFT mp-1213747
MMD-3684 CrAs2 4 12 monoclinic C2/m [12] -0.116 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-15681
MMD-3692 Cr2As 2 6 tetragonal P4/nmm [129] -0.043 0.081 MP 0.21 0.18 . . . . . . DFT mp-20552
MMD-3694 CrAs 4 8 orthorhombic Pnma [62] -0.185 0 (stable) MP 1.21 0.89 . . . . . . DFT mp-20717
MMD-3700 Cr2As 3 9 hexagonal P-62m [189] 0.091 0.214 MP 1.22 0.99 . . . . . . DFT mp-22064
MMD-3706 Cr4As3 4 28 monoclinic C2/m [12] -0.105 0.054 MP 0.95 0.74 . . . . . . DFT mp-28704
MMD-3717 CrAs 2 4 hexagonal P6_3/mmc [194] -0.174 0.011 MP 1.22 0.88 . . . . . . DFT mp-568565
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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