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: Cr-N (85 entries found)
Displaying 12 entries out of 12 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-1465 NbNi2 8 24 cubic Fd-3m [227] -0.198 0.084 MP 0.24 0.22 <111> . . . -0.00 . DFT mp-1077429
MMD-1477 Nb6Ni7 3 39 trigonal R-3m [166] -0.230 0.008 MP 0.00 0.00 . . . . . . DFT mp-1105044
MMD-1487 NbNi3 2 8 tetragonal I4/mmm [139] -0.303 0.008 MP 0.00 0.00 . . . . . . DFT mp-11513
MMD-1506 NbNi2 8 24 hexagonal P6_3/mmc [194] -0.204 0.079 MP 0.00 0.00 . . . . . . DFT mp-1191285
MMD-1525 NbNi 39 78 trigonal R-3m [166] -0.225 0 (stable) MP 0.01 0.01 . . . . . . DFT mp-1220799
MMD-1543 NbNi3 2 8 orthorhombic Pmmn [59] -0.311 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1451
MMD-1622 Nb5Ni 16 96 cubic Fd-3m [227] 0.127 0.203 MP 0.00 0.00 . . . . . . DFT mp-669699
MMD-1657 NbNi3 1 4 cubic Pm-3m [221] -0.157 0.154 MP 0.11 0.10 <111> . . . -0.01 . DFT mp-999188
MMD-1659 NbNi3 4 16 cubic Fm-3m [225] -0.141 0.170 MP 0.00 0.00 . . . . . . DFT mp-999378
MMD-1660 Nb3Ni 2 8 tetragonal I4/mmm [139] 0.085 0.198 MP 0.00 0.00 . . . . . . DFT mp-999394
MMD-1661 Nb3Ni 4 16 cubic Fm-3m [225] 0.020 0.132 MP 0.00 0.00 . . . . . . DFT mp-999396
MMD-1662 Nb3Ni 1 4 cubic Pm-3m [221] 0.091 0.204 MP 0.00 0.00 . . . . . . DFT mp-999437
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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