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-S (45 entries found)
Displaying 25 entries out of 25 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-562 Zr2Co13C 2 32 monoclinic P2_1 [4] -0.091 0.095 AGA search 1.03 1.01 c 0.46 0.02 -0.44 . . DFT MS
MMD-773 FeCo5S2 2 16 monoclinic P2_1 [4] -0.023 0.252 AGA search 0.72 0.76 a -0.89 -0.16 0.73 . . DFT MS
MMD-776 FeCo5S2 2 16 monoclinic P2_1 [4] -0.023 0.252 AGA search 0.83 0.87 b 0.32 -0.77 -1.09 . . DFT MS
MMD-787 Fe2CoS 4 16 monoclinic P2_1 [4] -0.095 0.194 AGA search 1.46 1.46 a -0.79 -0.67 0.12 . . DFT MS
MMD-792 Fe2CoS 4 16 monoclinic P2_1 [4] -0.099 0.190 AGA search 1.46 1.46 b 0.04 -0.66 -0.70 . . DFT MS
MMD-1121 Mn7Fe3 2 20 monoclinic P2_1 [4] 0.088 0.088 MP 0.01 0.01 . . . . . . DFT mp-1221991
MMD-1336 Y3Co 4 16 monoclinic P2_1 [4] -0.136 0.002 MP 0.00 0.00 . . . . . . DFT mp-1189329
MMD-1879 CrCoSi2 2 8 monoclinic P2_1 [4] -0.413 . MP 0.14 0.14 . . . . . . DFT mp-1226249
MMD-1882 Co2SiGe 2 8 monoclinic P2_1 [4] -0.372 . MP 0.00 0.00 . . . . . . DFT mp-1226449
MMD-1883 Co2PS3 2 12 monoclinic P2_1 [4] -0.454 . MP 0.16 0.14 . . . . . . DFT mp-1226453
MMD-1981 Co(SiP)3 4 28 monoclinic P2_1 [4] -0.327 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-29187
MMD-2260 CrFeSi2 2 8 monoclinic P2_1 [4] -0.387 . MP 0.29 0.30 . . . . . . DFT mp-1226256
MMD-2265 CrFeGe2 2 8 monoclinic P2_1 [4] -0.030 . MP 0.51 0.45 . . . . . . DFT mp-1226385
MMD-2552 MnSi2Ni 2 8 monoclinic P2_1 [4] -0.469 . MP 0.25 0.25 a -0.05 0.16 0.21 . . DFT mp-1221554
MMD-2555 MnFeSi2 2 8 monoclinic P2_1 [4] -0.473 . MP 0.24 0.25 b 0.07 -0.07 -0.14 . . DFT mp-1221619
MMD-2565 MnCoSi2 2 8 monoclinic P2_1 [4] -0.501 . MP 0.04 0.04 . . . . . . DFT mp-1221669
MMD-2606 Fe3Ni3B2 2 16 monoclinic P2_1 [4] -0.213 . MP 0.88 1.06 a -0.78 -0.37 0.41 . . DFT mp-1224887
MMD-2620 FeCoSi2 2 8 monoclinic P2_1 [4] -0.558 . MP 0.25 0.27 c 0.24 0.24 -0.01 . . DFT mp-1224983
MMD-2633 Fe3Co3B2 2 16 monoclinic P2_1 [4] -0.231 . MP 1.29 1.55 a -0.48 0.42 0.91 . . DFT mp-1225207
MMD-2891 MnCrSi2 2 8 monoclinic P2_1 [4] -0.368 . MP 0.47 0.46 . . . . . . DFT mp-1221675
MMD-3305 AlSiNi2 2 8 monoclinic P2_1 [4] -0.576 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1228043
MMD-3542 Fe3Ni(Mo3N)2 2 24 monoclinic P2_1 [4] -0.193 . MP 0.51 0.48 b 0.11 -0.17 -0.29 . . DFT mp-1225027
MMD-3548 FeNi3(Mo3N)2 2 24 monoclinic P2_1 [4] -0.245 . MP 0.18 0.17 b 0.04 -0.17 -0.20 . . DFT mp-1225439
MMD-3550 CoNi(AsS)2 2 12 monoclinic P2_1 [4] -0.370 . MP 0.00 0.00 . . . . . . DFT mp-1226061
MMD-3600 CrN2 4 12 monoclinic P2_1 [4] 0.087 0.440 MP 0.00 0.00 . . . . . . DFT mp-1016070
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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