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-B-Mo (4 entries found)
Displaying 38 entries out of 38 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-165 YCo5 1 6 hexagonal P6/mmm [191] -0.107 0.015 confirmed 1.20 1.01 c 2.68 . . . . DFT DOI link
MMD-170 ZrCo5 1 6 hexagonal P6/mmm [191] -0.131 0.060 AGA search 1.08 0.97 c 1.01 . . . . DFT DOI link
MMD-842 Zr 1 1 hexagonal P6/mmm [191] 0.369 0.369 MP 0.00 0.00 . . . . . . DFT mp-1056376
MMD-850 Fe 1 1 hexagonal P6/mmm [191] 0.470 0.470 MP 2.49 2.26 . . . . . . DFT mp-1096950
MMD-995 MnB2 1 3 hexagonal P6/mmm [191] -0.282 0.095 MP 0.60 0.92 ab plane -1.87 . . . . DFT mp-585
MMD-1076 YFe5 1 6 hexagonal P6/mmm [191] -0.056 0 (stable) MP 1.62 1.32 ab plane -2.19 . . . . DFT mp-11385
MMD-1200 FeGe 3 6 hexagonal P6/mmm [191] -0.122 0 (stable) MP 0.66 0.53 c 0.47 . . . . DFT mp-22478
MMD-1231 Fe2Ge 1 3 hexagonal P6/mmm [191] 0.226 0.335 MP 1.67 1.48 c 2.22 . . . . DFT mp-568258
MMD-1236 FeB2 1 3 hexagonal P6/mmm [191] -0.055 0.215 MP 0.24 0.38 c 1.01 . . . . DFT mp-569376
MMD-1281 AlFe 1 2 hexagonal P6/mmm [191] 0.485 0.816 MP 1.17 0.98 c 4.78 . . . . DFT mp-985578
MMD-1282 AlFe2 1 3 hexagonal P6/mmm [191] -0.143 0.101 MP 1.50 1.38 ab plane -0.32 . . . . DFT mp-985579
MMD-1408 YCo5 1 6 hexagonal P6/mmm [191] -0.107 0.015 MP 1.20 1.01 c 2.73 . . . . DFT mp-2827
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-1606 ScNi5 1 6 hexagonal P6/mmm [191] -0.281 0.009 MP 0.23 0.21 c 0.26 . . . . DFT mp-570673
MMD-1635 NiS2 1 3 hexagonal P6/mmm [191] 0.847 1.145 MP 0.00 0.00 . . . . . . DFT mp-849075
MMD-1686 ZrB2 1 3 hexagonal P6/mmm [191] -1.020 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1472
MMD-1699 ZrCo3B2 1 6 hexagonal P6/mmm [191] -0.582 . MP 0.00 0.00 . . . . . . DFT mp-10059
MMD-1716 Zr(CoGe)6 1 13 hexagonal P6/mmm [191] -0.320 . MP 0.00 0.00 . . . . . . DFT mp-10359
MMD-1720 YCo4B 2 12 hexagonal P6/mmm [191] -0.302 . MP 0.62 0.58 . . . . . . DFT mp-10463
MMD-1789 Nb13Co40Si31 2 168 hexagonal P6/mmm [191] -0.593 . MP 0.00 0.00 . . . . . . DFT mp-1196553
MMD-1983 YGa2Co3 3 18 hexagonal P6/mmm [191] -0.349 0 (stable) MP 0.18 0.14 . . . . . . DFT mp-30557
MMD-1999 ScCo3B2 1 6 hexagonal P6/mmm [191] -0.558 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-4938
MMD-2001 YCo3B2 1 6 hexagonal P6/mmm [191] -0.499 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-5019
MMD-2340 Sc(FeGe)6 1 13 hexagonal P6/mmm [191] -0.277 0 (stable) MP 0.82 0.69 c 1.30 . . . . DFT mp-19739
MMD-2342 Nb(FeGe)6 1 13 hexagonal P6/mmm [191] -0.163 . MP 0.91 0.78 c 1.04 . . . . DFT mp-19887
MMD-2356 Ti(FeGe)6 1 13 hexagonal P6/mmm [191] -0.208 . MP 0.85 0.73 c 0.99 . . . . DFT mp-22130
MMD-2438 Zr(FeGe)6 1 13 hexagonal P6/mmm [191] -0.255 0 (stable) MP 0.84 0.71 c 1.04 . . . . DFT mp-981356
MMD-2531 YCo3Ni2 1 6 hexagonal P6/mmm [191] -0.189 . MP 0.82 0.70 c 2.45 . . . . DFT mp-1215948
MMD-3010 Sc(MnGe)6 1 13 hexagonal P6/mmm [191] -0.305 0 (stable) MP 0.89 0.73 . . . . . . DFT mp-19936
MMD-3027 Zr(MnGe)6 1 13 hexagonal P6/mmm [191] -0.298 0 (stable) MP 0.93 0.76 . . . . . . DFT mp-22084
MMD-3029 Y(MnGe)6 1 13 hexagonal P6/mmm [191] -0.305 0 (stable) MP 0.90 0.71 . . . . . . DFT mp-22267
MMD-3393 Sc(NiGe)6 4 52 hexagonal P6/mmm [191] -0.391 . MP 0.00 0.00 . . . . . . DFT mp-29802
MMD-3405 YGa2Ni3 3 18 hexagonal P6/mmm [191] -0.539 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-30659
MMD-3432 YAl3Ni2 3 18 hexagonal P6/mmm [191] -0.664 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-5063
MMD-3448 Y3Ni13B2 1 18 hexagonal P6/mmm [191] -0.429 . MP 0.07 0.06 . . . . . . DFT mp-567863
MMD-3479 YNi4B 2 12 hexagonal P6/mmm [191] -0.486 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-7559
MMD-3499 Ti13Si31Ni40 2 168 hexagonal P6/mmm [191] -0.702 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-867049
MMD-3710 CrB2 1 3 hexagonal P6/mmm [191] -0.350 0.066 MP 0.36 0.55 . . . . . . DFT mp-374
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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