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-Ni-P (9 entries found)
Displaying 11 entries out of 11 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-1457 YNi2 8 24 cubic Fd-3m [227] -0.425 0.004 MP 0.00 0.00 . . . . . . DFT mp-1019
MMD-1478 Y3Ni 4 16 orthorhombic Pnma [62] -0.243 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1105633
MMD-1509 Y2Ni17 2 38 hexagonal P6_3/mmc [194] -0.192 0.011 MP 0.37 0.35 c 0.27 . . . . DFT mp-1196175
MMD-1513 Y15Ni32 4 188 cubic F-43m [216] -0.429 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1200338
MMD-1514 Y2Ni7 4 36 hexagonal P6_3/mmc [194] -0.378 0.001 MP 0.13 0.11 c 0.03 . . . . DFT mp-1201276
MMD-1516 Y4Ni 8 40 cubic Fd-3m [227] 0.242 0.436 MP 0.08 0.03 . . . . . . DFT mp-1207883
MMD-1539 YNi 4 8 orthorhombic Pnma [62] -0.438 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1364
MMD-1566 YNi5 1 6 hexagonal P6/mmm [191] -0.322 0 (stable) MP 0.25 0.21 c 0.24 . . . . DFT mp-2152
MMD-1604 YNi3 9 36 trigonal R-3m [166] -0.401 0 (stable) MP 0.07 0.05 . . . . . . DFT mp-569196
MMD-1611 Y2Ni7 6 54 trigonal R-3m [166] -0.380 0 (stable) MP 0.13 0.11 . . . . . . DFT mp-574339
MMD-1612 Y3Ni2 16 80 tetragonal P4_12_12 [92] -0.361 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-582134
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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