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-C-N (9 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-1473 Ni11As8 4 76 monoclinic C2/c [15] -0.282 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1100786
MMD-1557 NiAs2 2 6 orthorhombic Pnnm [58] -0.247 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-19814
MMD-1568 NiAs2 4 12 cubic Pa-3 [205] -0.234 0.013 MP 0.00 0.00 . . . . . . DFT mp-21873
MMD-1575 NiAs 2 4 hexagonal P6_3/mmc [194] 0.080 0.350 MP 0.00 0.00 . . . . . . DFT mp-2347
MMD-1585 Ni11As8 4 76 tetragonal P4_12_12 [92] -0.281 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-28227
MMD-1598 NiAs2 8 24 orthorhombic Pbca [61] -0.247 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-505510
MMD-1613 NiAs 2 4 hexagonal P6_3/mmc [194] -0.263 0.007 MP 0.00 0.00 . . . . . . DFT mp-590
MMD-1644 Ni5As2 6 42 hexagonal P6_3cm [185] -0.203 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-941
MMD-1654 Ni3As 2 8 hexagonal P6_3/mmc [194] -0.101 0.077 MP 0.00 0.00 . . . . . . DFT mp-976930
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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