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: Ni-Pt (5 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-1051 NbFe3 1 4 cubic Pm-3m [221] 0.017 0.133 MP 1.12 1.01 a . . . 0.00 . DFT mp-1065741
MMD-1054 Nb2Fe 8 24 cubic Fd-3m [227] 0.577 0.660 MP 0.80 0.54 a . . . 0.00 . DFT mp-1071283
MMD-1058 NbFe2 8 24 cubic Fd-3m [227] -0.155 0 (stable) MP 0.83 0.73 a . . . 0.00 . DFT mp-1077790
MMD-1096 NbFe2 8 24 hexagonal P6_3/mmc [194] -0.146 0.008 MP 0.68 0.61 ab plane -0.31 . . . . DFT mp-1192350
MMD-1118 Nb19Fe20 1 39 trigonal P-3m1 [164] -0.128 0 (stable) MP 0.66 0.53 . . . . . . DFT mp-1221162
MMD-1234 NbFe2 4 12 hexagonal P6_3/mmc [194] -0.147 0.007 MP 0.74 0.66 c 0.41 . . . . DFT mp-568901
MMD-1284 NbFe3 4 16 cubic Fm-3m [225] -0.068 0.047 MP 1.29 1.16 a . . . 0.00 . DFT mp-999389
MMD-1285 NbFe3 2 8 tetragonal I4/mmm [139] 0.009 0.125 MP 1.41 1.24 c 0.30 . . . . DFT mp-999391
MMD-1286 Nb3Fe 4 16 cubic Fm-3m [225] 0.011 0.073 MP 0.00 0.00 . . . . . . DFT mp-999395
MMD-1287 Nb3Fe 2 8 tetragonal I4/mmm [139] 0.193 0.256 MP 0.28 0.19 c 0.13 . . . . DFT mp-999438
MMD-1288 Nb3Fe 1 4 cubic Pm-3m [221] 0.264 0.327 MP 0.61 0.43 . . . . . . DFT mp-999440
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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